3-amino-N-hexadecylbenzamide;hydrochloride

C23H41ClN2O — CID 45049404

IUPAC3-amino-N-hexadecylbenzamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C23H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(24)20-21;/h16-18,20H,2-15,19,24H2,1H3,(H,25,26);1H
InChIKeyKYXLMBOCQNKYAC-UHFFFAOYSA-N
MW397.05 g/mol
LogP6.90
Rot. Bonds16

About 3-amino-N-hexadecylbenzamide;hydrochloride

3-amino-N-hexadecylbenzamide;hydrochloride (PubChem CID 45049404) has the molecular formula C23H41ClN2O and a molecular weight of 397.05 g/mol. Its IUPAC name is 3-amino-N-hexadecylbenzamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-hexadecylbenzamide;hydrochloride
PubChem CID45049404
Molecular FormulaC23H41ClN2O
Molecular Weight397.05 g/mol
Exact Mass396.29
IUPAC Name3-amino-N-hexadecylbenzamide;hydrochloride
SMILESCCCCCCCCCCCCCCCCNC(=O)c1cccc(N)c1.Cl
InChIInChI=1S/C23H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(24)20-21;/h16-18,20H,2-15,19,24H2,1H3,(H,25,26);1H
InChIKeyKYXLMBOCQNKYAC-UHFFFAOYSA-N
XLogP6.90
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.05
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diamino-N-dodecylbenzamide
CID 22411166
3,5-diamino-N-hexadecylbenzamide
CID 54469516
3-hydroxy-N-octylbenzamide
CID 115568584
3-bromo-N-dodecylbenzamide
CID 603918
3-carbamothioyl-N-octylbenzamide
CID 115568179
3-fluoro-N-octadecylbenzamide
CID 91711883
N-decyl-3-sulfanylbenzamide
CID 107032454
N-(2-acetamidoethyl)-3-aminobenzamide;hydrochloride
CID 119684027
3-amino-N-(4-phenylbutyl)benzamide;hydrochloride
CID 19353694
ethyl 3-(tetradecylcarbamoyl)benzoate
CID 163748479
3-amino-N-[3-(ethylsulfonylamino)propyl]benzamide
CID 119763137
3-(tetradecylcarbamoyl)benzenediazonium tetrafluoroborate
CID 23048357

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-hexadecylbenzamide;hydrochloride?
The IUPAC name of 3-amino-N-hexadecylbenzamide;hydrochloride (CID 45049404) is 3-amino-N-hexadecylbenzamide;hydrochloride.
What is the SMILES notation for 3-amino-N-hexadecylbenzamide;hydrochloride?
The canonical SMILES for 3-amino-N-hexadecylbenzamide;hydrochloride is CCCCCCCCCCCCCCCCNC(=O)c1cccc(N)c1.Cl.
What is the InChIKey of 3-amino-N-hexadecylbenzamide;hydrochloride?
The InChIKey is KYXLMBOCQNKYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-23(26)21-17-16-18-22(24)20-21;/h16-18,20H,2-15,19,24H2,1H3,(H,25,26);1H.
What are the key properties of 3-amino-N-hexadecylbenzamide;hydrochloride?
3-amino-N-hexadecylbenzamide;hydrochloride has a molecular weight of 397.05 g/mol, XLogP of 6.90, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hexadecylbenzamide;hydrochloride is sourced from PubChem (CID 45049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).