3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid

C16H22N2O3 — CID 115339440

IUPAC3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22N2O3/c19-15(20)9-8-13-6-5-7-14(12-13)17-16(21)18-10-3-1-2-4-11-18/h5-7,12H,1-4,8-11H2,(H,17,21)(H,19,20)
InChIKeyAKOBWXPOFMSHPZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.11
Rot. Bonds4

About 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid

3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid (PubChem CID 115339440) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
PubChem CID115339440
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(NC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H22N2O3/c19-15(20)9-8-13-6-5-7-14(12-13)17-16(21)18-10-3-1-2-4-11-18/h5-7,12H,1-4,8-11H2,(H,17,21)(H,19,20)
InChIKeyAKOBWXPOFMSHPZ-UHFFFAOYSA-N
XLogP3.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(piperazine-1-carbonylamino)phenyl]propanoic acid
CID 115340755
N-[3-(hydroxymethyl)phenyl]azepane-1-carboxamide
CID 79151936
N-[3-(hydroxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 112725657
3-[3-[(2-methylpiperidine-1-carbonyl)amino]phenyl]propanoic acid
CID 115340504
N-[3-(methoxymethyl)phenyl]azepane-1-carboxamide
CID 115581934
3-[3-[[2-(2-oxopiperidin-1-yl)acetyl]amino]phenyl]propanoic acid
CID 120613759
3-[3-(bicyclo[3.1.0]hexane-3-carbonylamino)phenyl]propanoic acid
CID 115339348
3-[3-[(2-phenylacetyl)amino]phenyl]propanoic acid
CID 28759682
4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
CID 75500148
3-[3-[(1-benzylpiperidine-2-carbonyl)amino]phenyl]propanoic acid
CID 120613936
N-(3-pyrrol-1-ylphenyl)azocane-1-carboxamide
CID 56584263
3-[3-(piperidine-4-carbonylamino)phenyl]propanoic acid
CID 115339856

Frequently Asked Questions

What is the IUPAC name of 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid?
The IUPAC name of 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid (CID 115339440) is 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid is O=C(O)CCc1cccc(NC(=O)N2CCCCCC2)c1.
What is the InChIKey of 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid?
The InChIKey is AKOBWXPOFMSHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)9-8-13-6-5-7-14(12-13)17-16(21)18-10-3-1-2-4-11-18/h5-7,12H,1-4,8-11H2,(H,17,21)(H,19,20).
What are the key properties of 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid?
3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(azepane-1-carbonylamino)phenyl]propanoic acid is sourced from PubChem (CID 115339440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).