2-[2-(azepane-2-carbonylamino)phenyl]acetic acid

C15H20N2O3 — CID 64568355

IUPAC2-[2-(azepane-2-carbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H20N2O3/c18-14(19)10-11-6-3-4-7-12(11)17-15(20)13-8-2-1-5-9-16-13/h3-4,6-7,13,16H,1-2,5,8-10H2,(H,17,20)(H,18,19)
InChIKeyNQLAVMWLMVYLGV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.78
Rot. Bonds4

About 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid

2-[2-(azepane-2-carbonylamino)phenyl]acetic acid (PubChem CID 64568355) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(azepane-2-carbonylamino)phenyl]acetic acid
PubChem CID64568355
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-[2-(azepane-2-carbonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1NC(=O)C1CCCCCN1
InChIInChI=1S/C15H20N2O3/c18-14(19)10-11-6-3-4-7-12(11)17-15(20)13-8-2-1-5-9-16-13/h3-4,6-7,13,16H,1-2,5,8-10H2,(H,17,20)(H,18,19)
InChIKeyNQLAVMWLMVYLGV-UHFFFAOYSA-N
XLogP1.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(pyrrolidine-2-carbonylamino)phenyl]acetic acid
CID 62534786
N-[2-(2-amino-2-oxoethyl)phenyl]azepane-2-carboxamide
CID 64563986
N-[2-(hydroxymethyl)phenyl]pyrrolidine-2-carboxamide
CID 43710720
N-[2-(methoxymethyl)phenyl]azepane-2-carboxamide
CID 64563598
(2R)-N-[2-[(dimethylamino)methyl]phenyl]piperidine-2-carboxamide
CID 104912781
(2S)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 61179637
(2R)-N-(2-hydroxyphenyl)piperidine-2-carboxamide
CID 104694666
N-(2-phenylphenyl)piperidine-2-carboxamide
CID 18072559
N-(2-bromophenyl)piperidine-2-carboxamide
CID 18071832
N-(2-fluorophenyl)piperidine-2-carboxamide;hydrochloride
CID 119262310
N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119305342
N-[2-(diethylaminomethyl)phenyl]pyrrolidine-2-carboxamide
CID 43712468

Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid?
The IUPAC name of 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid (CID 64568355) is 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid is O=C(O)Cc1ccccc1NC(=O)C1CCCCCN1.
What is the InChIKey of 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid?
The InChIKey is NQLAVMWLMVYLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c18-14(19)10-11-6-3-4-7-12(11)17-15(20)13-8-2-1-5-9-16-13/h3-4,6-7,13,16H,1-2,5,8-10H2,(H,17,20)(H,18,19).
What are the key properties of 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid?
2-[2-(azepane-2-carbonylamino)phenyl]acetic acid has a molecular weight of 276.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepane-2-carbonylamino)phenyl]acetic acid is sourced from PubChem (CID 64568355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).