4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid

C18H26N2O3 — CID 122023212

IUPAC4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
SMILESCc1cccc(C2CCCCCN2C(=O)NCCCC(=O)O)c1
InChIInChI=1S/C18H26N2O3/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-20(16)18(23)19-11-6-10-17(21)22/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H,19,23)(H,21,22)
InChIKeyGRRLQHBWCDDDPT-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.49
Rot. Bonds5

About 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid

4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid (PubChem CID 122023212) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
PubChem CID122023212
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
SMILESCc1cccc(C2CCCCCN2C(=O)NCCCC(=O)O)c1
InChIInChI=1S/C18H26N2O3/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-20(16)18(23)19-11-6-10-17(21)22/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H,19,23)(H,21,22)
InChIKeyGRRLQHBWCDDDPT-UHFFFAOYSA-N
XLogP3.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
4-[[2-(3-bromophenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021512
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 138042797
4-[(2-phenylazetidine-1-carbonyl)amino]butanoic acid
CID 122021569
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
4-amino-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 119328740
N-methyl-5-[(2R)-2-(3-methylphenyl)azepan-1-yl]-5-oxopentanamide
CID 99698305
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid (CID 122023212) is 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid is Cc1cccc(C2CCCCCN2C(=O)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid?
The InChIKey is GRRLQHBWCDDDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14-7-5-8-15(13-14)16-9-3-2-4-12-20(16)18(23)19-11-6-10-17(21)22/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H,19,23)(H,21,22).
What are the key properties of 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid?
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid has a molecular weight of 318.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122023212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).