3-(azepane-2-carbonylamino)benzoic acid

C14H18N2O3 — CID 64563826

IUPAC3-(azepane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H18N2O3/c17-13(12-7-2-1-3-8-15-12)16-11-6-4-5-10(9-11)14(18)19/h4-6,9,12,15H,1-3,7-8H2,(H,16,17)(H,18,19)
InChIKeyREUZQWWQTZLFLT-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.86
Rot. Bonds3

About 3-(azepane-2-carbonylamino)benzoic acid

3-(azepane-2-carbonylamino)benzoic acid (PubChem CID 64563826) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(azepane-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3-(azepane-2-carbonylamino)benzoic acid
PubChem CID64563826
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name3-(azepane-2-carbonylamino)benzoic acid
SMILESO=C(O)c1cccc(NC(=O)C2CCCCCN2)c1
InChIInChI=1S/C14H18N2O3/c17-13(12-7-2-1-3-8-15-12)16-11-6-4-5-10(9-11)14(18)19/h4-6,9,12,15H,1-3,7-8H2,(H,16,17)(H,18,19)
InChIKeyREUZQWWQTZLFLT-UHFFFAOYSA-N
XLogP1.86
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(2R)-piperidine-2-carbonyl]amino]benzoic acid
CID 104913517
N-(3-bromophenyl)piperidine-2-carboxamide
CID 18073202
N-(3-carbamoylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119270285
(2S)-N-phenylpiperidine-2-carboxamide;hydrochloride
CID 68574355
2-[3-(piperidine-2-carbonylamino)phenyl]acetic acid
CID 65350284
N-[3-(methylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 60711040
N-[3-(hydroxymethyl)phenyl]azepane-2-carboxamide
CID 64561657
N-[3-(tert-butylcarbamoyl)phenyl]pyrrolidine-2-carboxamide
CID 119283635
(2R)-N-(3-chlorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119671014
(2S)-N-(3-bromophenyl)pyrrolidine-2-carboxamide
CID 22691460
(2R)-N-(3-methoxyphenyl)azepane-2-carboxamide
CID 124509646
(2S)-N-[3-(trifluoromethyl)phenyl]piperidine-2-carboxamide;hydrochloride
CID 119671263

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-2-carbonylamino)benzoic acid?
The IUPAC name of 3-(azepane-2-carbonylamino)benzoic acid (CID 64563826) is 3-(azepane-2-carbonylamino)benzoic acid.
What is the SMILES notation for 3-(azepane-2-carbonylamino)benzoic acid?
The canonical SMILES for 3-(azepane-2-carbonylamino)benzoic acid is O=C(O)c1cccc(NC(=O)C2CCCCCN2)c1.
What is the InChIKey of 3-(azepane-2-carbonylamino)benzoic acid?
The InChIKey is REUZQWWQTZLFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-13(12-7-2-1-3-8-15-12)16-11-6-4-5-10(9-11)14(18)19/h4-6,9,12,15H,1-3,7-8H2,(H,16,17)(H,18,19).
What are the key properties of 3-(azepane-2-carbonylamino)benzoic acid?
3-(azepane-2-carbonylamino)benzoic acid has a molecular weight of 262.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-2-carbonylamino)benzoic acid is sourced from PubChem (CID 64563826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).