2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide

C31H53N3O2 — CID 54841517

IUPAC2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C31H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-30(35)27-33-29-22-20-21-28(26-29)31(36)34-24-18-15-16-19-25-34/h20-22,26,33H,2-19,23-25,27H2,1H3,(H,32,35)
InChIKeyXZMVLRKEQDMXFK-UHFFFAOYSA-N
MW499.78 g/mol
LogP7.71
Rot. Bonds19

About 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide

2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide (PubChem CID 54841517) has the molecular formula C31H53N3O2 and a molecular weight of 499.78 g/mol. Its IUPAC name is 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide.

Molecular Properties

Compound Name2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
PubChem CID54841517
Molecular FormulaC31H53N3O2
Molecular Weight499.78 g/mol
Exact Mass499.41
IUPAC Name2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide
SMILESCCCCCCCCCCCCCCCCNC(=O)CNc1cccc(C(=O)N2CCCCCC2)c1
InChIInChI=1S/C31H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-30(35)27-33-29-22-20-21-28(26-29)31(36)34-24-18-15-16-19-25-34/h20-22,26,33H,2-19,23-25,27H2,1H3,(H,32,35)
InChIKeyXZMVLRKEQDMXFK-UHFFFAOYSA-N
XLogP7.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 57.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-hexadecyl-2-[4-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54835268
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]hexanamide
CID 54841375
N-(4-hexoxyphenyl)-2-[3-(piperidine-1-carbonyl)anilino]acetamide
CID 54843402
N-butyl-4-[[2-oxo-2-[3-(pyrrolidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54832046
N-[3-(piperidine-1-carbonyl)phenyl]tetradecanamide
CID 54791960
2-(4-hexoxyanilino)-N-[3-(piperidine-1-carbonyl)phenyl]acetamide
CID 54821096
N-[3-[[2-[3-(azepane-1-carbonyl)anilino]-2-oxoethyl]amino]phenyl]propanamide
CID 54833152
N-butan-2-yl-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841093
N-ethyl-3-[[2-oxo-2-[3-(piperidine-1-carbonyl)anilino]ethyl]amino]benzamide
CID 54838048
N-(4-butoxyphenyl)-2-[3-(pyrrolidine-1-carbonyl)anilino]acetamide
CID 54841009
N-[4-[[2-[3-(pyrrolidine-1-carbonyl)anilino]acetyl]amino]phenyl]propanamide
CID 54841208
N-(3-acetamidophenyl)-2-[3-(azepane-1-carbonyl)anilino]acetamide
CID 54841554

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide?
The IUPAC name of 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide (CID 54841517) is 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide.
What is the SMILES notation for 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide?
The canonical SMILES for 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide is CCCCCCCCCCCCCCCCNC(=O)CNc1cccc(C(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide?
The InChIKey is XZMVLRKEQDMXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17-23-32-30(35)27-33-29-22-20-21-28(26-29)31(36)34-24-18-15-16-19-25-34/h20-22,26,33H,2-19,23-25,27H2,1H3,(H,32,35).
What are the key properties of 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide?
2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide has a molecular weight of 499.78 g/mol, XLogP of 7.71, 19 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepane-1-carbonyl)anilino]-N-hexadecylacetamide is sourced from PubChem (CID 54841517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).