Benzoic acid, p-sec-hexoxy-, 3-(2'-methylpiperidino)propyl ester

HCID 45457

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Basic information

CAS: 63918-96-7
Standard SMILES: CCCCC(C)Oc1ccc(C(=O)OCCCN2CCCCC2C)cc1
InChIKey: IHTNSEAIRWVJJI-UHFFFAOYSA-N
Molecular formula: C22H35NO3
Average molar mass: 361.5 g/mol
Monoisotopic mass: 361.26169398

Names & identifiers

Preferred name: Benzoic acid, p-sec-hexoxy-, 3-(2'-methylpiperidino)propyl ester
IUPAC: 3-(2-methylpiperidin-1-yl)propyl 4-hexan-2-yloxybenzoate
English name: 3-(2-Methylpiperidino)propyl=p-(1-methylpentyl)oxybenzoate
Molecular formula: C22H35NO3
Molecular weight: 361.5182

Names & synonyms

3-(2'-Methylpiperidino)propyl p-sec-hexoxybenzoate63918-96-7BENZOIC ACID, p-sec-HEXOXY-, 3-(2'-METHYLPIPERIDINO)PROPYL ESTERRefChem:327960DTXSID809811413-(2-Methylpiperidin-1-yl)propyl 4-[(hexan-2-yl)oxy]benzoate3-(2-Methylpiperidino)propyl=p-(1-methylpentyl)oxybenzoate

Database identifiers

CAS: 63918-96-7
PubChem CID: 45457
DTXSID: DTXSID80981141
Nikkaji: J83.417C

Properties

Computed structural properties

XLogP: 5.6
Topological polar surface area: 38.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 11
Heavy atoms: 26
Formal charge: 0
Complexity: 393

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