ethyl 4-(hexadec-2-enylamino)benzoate

C25H41NO2 — CID 54137787

IUPACethyl 4-(hexadec-2-enylamino)benzoate
SMILESCCCCCCCCCCCCCC=CCNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(19-21-24)25(27)28-4-2/h16-21,26H,3-15,22H2,1-2H3
InChIKeyNYXVVKKRNDRRQQ-UHFFFAOYSA-N
MW387.61 g/mol
LogP7.53
Rot. Bonds17

About ethyl 4-(hexadec-2-enylamino)benzoate

ethyl 4-(hexadec-2-enylamino)benzoate (PubChem CID 54137787) has the molecular formula C25H41NO2 and a molecular weight of 387.61 g/mol. Its IUPAC name is ethyl 4-(hexadec-2-enylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(hexadec-2-enylamino)benzoate
PubChem CID54137787
Molecular FormulaC25H41NO2
Molecular Weight387.61 g/mol
Exact Mass387.31
IUPAC Nameethyl 4-(hexadec-2-enylamino)benzoate
SMILESCCCCCCCCCCCCCC=CCNc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C25H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(19-21-24)25(27)28-4-2/h16-21,26H,3-15,22H2,1-2H3
InChIKeyNYXVVKKRNDRRQQ-UHFFFAOYSA-N
XLogP7.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
[(E)-non-2-enyl] 4-hydroxybenzoate
CID 101322245
[(E)-heptadec-2-enyl] 4-hydroxybenzoate
CID 101322335
4-(11-butylsulfinylundec-2-enylamino)benzoic acid
CID 57047471
ethyl 4-[[2-(butylamino)-2-oxoethyl]amino]benzoate
CID 86908699
ethyl 4-[[2-(pentylamino)acetyl]amino]benzoate
CID 109006003

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(hexadec-2-enylamino)benzoate?
The IUPAC name of ethyl 4-(hexadec-2-enylamino)benzoate (CID 54137787) is ethyl 4-(hexadec-2-enylamino)benzoate.
What is the SMILES notation for ethyl 4-(hexadec-2-enylamino)benzoate?
The canonical SMILES for ethyl 4-(hexadec-2-enylamino)benzoate is CCCCCCCCCCCCCC=CCNc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(hexadec-2-enylamino)benzoate?
The InChIKey is NYXVVKKRNDRRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(19-21-24)25(27)28-4-2/h16-21,26H,3-15,22H2,1-2H3.
What are the key properties of ethyl 4-(hexadec-2-enylamino)benzoate?
ethyl 4-(hexadec-2-enylamino)benzoate has a molecular weight of 387.61 g/mol, XLogP of 7.53, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(hexadec-2-enylamino)benzoate is sourced from PubChem (CID 54137787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).