p-Coumaroylagmatine
Basic information
- CAS
7295-86-5- Standard SMILES
NC(N)=NCCCCNC(=O)C=Cc1ccc(O)cc1- InChIKey
AKIHYQWCLCDMMI-UHFFFAOYSA-N- Molecular formula
- C14H20N4O2
- Average molar mass
- 276.33 g/mol
- Monoisotopic mass
- 276.15862589
Overview
p-coumaroylagmatine has been reported in Selaginella moellendorffii and Albizia julibrissin with data available.
Names & identifiers
- Preferred name
- p-Coumaroylagmatine
- IUPAC
- N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxyphenyl)prop-2-enamide
- English name
- p-coumaroylagmatine
- Molecular formula
- C14H20N4O2
- Molecular weight
- 276.33
Names & synonyms
DTXSID501315562CHEBI:32818RefChem:1094176DTXCID1017454647295-86-5N-(4-guanidinobutyl)-4-hydroxycinnamidep-Coumaroylagmatinep-CumaroylagmatinSCHEMBL5610628N-(4-carbamimidamidobutyl)-3-(4-hydroxyphenyl)prop-2-enamide2-Propenamide, N-[4-[(aminoiminomethyl)amino]butyl]-3-(4-hydroxyphenyl)-
Database identifiers
- CAS
7295-86-5- PubChem CID
- 440362
- DTXSID
DTXSID501315562
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 114 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 343
Physicochemical properties
- Density
- 1.21 · 1.21±0.1 g/cm3(Predicted)
- pka
- 9.74 · 9.74±0.30(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: P-coumaroylagmatine is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of 4-coumaric acid with the primary amino group of agmatine. It is a member of guanidines, a member of phenols and a member of cinnamamides. It is functionally related to an agmatine and a 4-coumaric acid. It is a conjugate acid of a p-coumaroylagmatine(1+).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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