2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid

C14H19N3O3 — CID 62838706

IUPAC2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H19N3O3/c18-13(10-17-8-3-6-15-7-9-17)16-12-5-2-1-4-11(12)14(19)20/h1-2,4-5,15H,3,6-10H2,(H,16,18)(H,19,20)
InChIKeyCYSZHILVZNYFCG-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.62
Rot. Bonds4

About 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid

2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid (PubChem CID 62838706) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
PubChem CID62838706
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccccc1C(=O)O
InChIInChI=1S/C14H19N3O3/c18-13(10-17-8-3-6-15-7-9-17)16-12-5-2-1-4-11(12)14(19)20/h1-2,4-5,15H,3,6-10H2,(H,16,18)(H,19,20)
InChIKeyCYSZHILVZNYFCG-UHFFFAOYSA-N
XLogP0.62
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(1,4-diazepan-1-yl)acetyl]amino]-5-hydroxybenzoic acid
CID 62839797
2-[2-[[2-(1,4-diazepan-1-yl)acetyl]amino]phenyl]acetamide
CID 62837195
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide
CID 119906440
2-(1,4-diazepan-1-yl)-N-(4-phenylphenyl)acetamide;hydrochloride
CID 119906439
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 119906291
2-(1,4-diazepan-1-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]acetamide;hydrochloride
CID 119906002
ethane;N-(2-methylphenyl)-2-piperazin-1-ylacetamide
CID 142082017
4-fluoro-2-[(2-piperazin-1-ylacetyl)amino]benzoic acid
CID 61157931
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
CID 62838877
2-(1,4-diazepan-1-yl)-N-phenylmethoxyacetamide
CID 64975043
N-(2-ethylsulfonylphenyl)-2-piperazin-1-ylacetamide
CID 60850903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid (CID 62838706) is 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid is O=C(CN1CCCNCC1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The InChIKey is CYSZHILVZNYFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(10-17-8-3-6-15-7-9-17)16-12-5-2-1-4-11(12)14(19)20/h1-2,4-5,15H,3,6-10H2,(H,16,18)(H,19,20).
What are the key properties of 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid has a molecular weight of 277.32 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 62838706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).