Carbamic acid, N-((tert-pentylamino)(3-pyridylamino)methylene)-, ethyl ester

HCID 48880

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Basic information

CAS: 67026-76-0
Standard SMILES: CCOC(=O)NC(=NC(C)(C)CC)Nc1cccnc1
InChIKey: ZXZNOYYBACIEFA-UHFFFAOYSA-N
Molecular formula: C14H22N4O2
Average molar mass: 278.35 g/mol
Monoisotopic mass: 278.17427596

Names & identifiers

Preferred name: Carbamic acid, N-((tert-pentylamino)(3-pyridylamino)methylene)-, ethyl ester
IUPAC: ethyl N-[N'-(2-methylbutan-2-yl)-N-pyridin-3-ylcarbamimidoyl]carbamate
English name: N-[(tert-Pentylamino)(3-pyridylamino)methylene]carbamic acid ethyl ester
Molecular weight: 0

Names & synonyms

BRN 041796467026-76-0N''-Carbethoxy-N-tert-pentyl-N'-3-pyridylguanidineGuanidine, 2-carbethoxy-1-tert-pentyl-3-(3-pyridyl)-N-((tert-Pentylamino)(3-pyridylamino)methylene)carbamic acid ethyl esterCARBAMIC ACID, N-((tert-PENTYLAMINO)(3-PYRIDYLAMINO)METHYLENE)-, ETHYL ESTERRefChem:332614Ethyl [N'-(2-methyl-2-butanyl)-N-(3-pyridinyl)carbamimidoyl]carbamateCHEMBL3278379DTXSID50985898Ethyl hydrogen [N-(2-methylbutan-2-yl)-N'-(pyridin-3-yl)carbamimidoyl]carbonimidateN-[(tert-Pentylamino)(3-pyridylamino)methylene]carbamic acid ethyl ester

Database identifiers

CAS: 67026-76-0
PubChem CID: 48880
DTXSID: DTXSID50985898
ChEMBL: CHEMBL3278379
Nikkaji: J69.376F

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 7
Heavy atoms: 20
Formal charge: 0
Complexity: 342

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