4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid

C17H22N2O4 — CID 119165488

IUPAC4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1CCCCCCC1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c20-15(12-19-10-4-2-1-3-5-16(19)21)18-11-13-6-8-14(9-7-13)17(22)23/h6-9H,1-5,10-12H2,(H,18,20)(H,22,23)
InChIKeyMKUXJTINFOMLSW-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.79
Rot. Bonds5

About 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid

4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid (PubChem CID 119165488) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
PubChem CID119165488
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid
SMILESO=C(CN1CCCCCCC1=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22N2O4/c20-15(12-19-10-4-2-1-3-5-16(19)21)18-11-13-6-8-14(9-7-13)17(22)23/h6-9H,1-5,10-12H2,(H,18,20)(H,22,23)
InChIKeyMKUXJTINFOMLSW-UHFFFAOYSA-N
XLogP1.79
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 9325430
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989
N-[(3-methylphenyl)methyl]-2-(2-oxoazepan-1-yl)acetamide
CID 33281524
2-[[2-(2-oxoazocan-1-yl)acetyl]amino]acetic acid
CID 119171385
2-(2-oxopiperidin-1-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]acetamide
CID 78883415
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 91888369
N-(2-hydroxyethyl)-2-(2-oxoazepan-1-yl)acetamide
CID 43388932
2-hydroxy-2-methyl-3-[[2-(2-oxoazepan-1-yl)acetyl]amino]propanoic acid
CID 66173577
N-[(5-bromothiophen-2-yl)methyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 78864516
2-[[2-(2-oxoazepan-1-yl)acetyl]amino]acetamide
CID 15308077
N-[(3-methoxyphenyl)methyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 47111335
2-(2-oxopyrrolidin-1-yl)-N-[(3-phenylmethoxyphenyl)methyl]acetamide
CID 129367971

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid (CID 119165488) is 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid is O=C(CN1CCCCCCC1=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid?
The InChIKey is MKUXJTINFOMLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c20-15(12-19-10-4-2-1-3-5-16(19)21)18-11-13-6-8-14(9-7-13)17(22)23/h6-9H,1-5,10-12H2,(H,18,20)(H,22,23).
What are the key properties of 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid?
4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid has a molecular weight of 318.37 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-oxoazocan-1-yl)acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 119165488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).