2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid

C16H22N2O3 — CID 92922585

IUPAC2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1CN1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(20)11-17-16(21)14-8-4-3-7-13(14)12-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,21)(H,19,20)
InChIKeyDKEWJQHCCPUJFC-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.88
Rot. Bonds5

About 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid

2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid (PubChem CID 92922585) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid
PubChem CID92922585
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ccccc1CN1CCCCCC1
InChIInChI=1S/C16H22N2O3/c19-15(20)11-17-16(21)14-8-4-3-7-13(14)12-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,21)(H,19,20)
InChIKeyDKEWJQHCCPUJFC-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
2-[2-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 59166357
2-[[2-(aminomethyl)benzoyl]amino]acetic acid
CID 57129733
N-[2-oxo-2-[[2-(piperidin-1-ylmethyl)phenyl]methylamino]ethyl]-2-phenylacetamide
CID 41438782
N-(2,6-dimethylphenyl)-2-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 12806265
N-(2,6-dimethylphenyl)-2-(pyrrolidin-1-ylmethyl)benzamide
CID 12806258
N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]naphthalene-1-carboxamide
CID 31644651
N-[(1S,2R)-2-hydroxycyclohexyl]-2-(pyrrolidin-1-ylmethyl)benzamide
CID 171674975
[2-(azetidin-1-ylmethyl)phenyl]-phenylmethanone
CID 24725290
[2-(azetidin-1-ylmethyl)phenyl]-cyclohexylmethanone
CID 24725341
2-ethoxy-N-[2-oxo-2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 24551423
2-[[2-(cyanomethyl)benzoyl]amino]acetic acid
CID 82179055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid?
The IUPAC name of 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid (CID 92922585) is 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid is O=C(O)CNC(=O)c1ccccc1CN1CCCCCC1.
What is the InChIKey of 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid?
The InChIKey is DKEWJQHCCPUJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(20)11-17-16(21)14-8-4-3-7-13(14)12-18-9-5-1-2-6-10-18/h3-4,7-8H,1-2,5-6,9-12H2,(H,17,21)(H,19,20).
What are the key properties of 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid?
2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid has a molecular weight of 290.36 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(azepan-1-ylmethyl)benzoyl]amino]acetic acid is sourced from PubChem (CID 92922585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).