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

C14H19N3O3 — CID 62838877

IUPAC4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19N3O3/c18-13(10-17-8-1-6-15-7-9-17)16-12-4-2-11(3-5-12)14(19)20/h2-5,15H,1,6-10H2,(H,16,18)(H,19,20)
InChIKeyVAIGJQSHIYAQKP-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.62
Rot. Bonds4

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

4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid (PubChem CID 62838877) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
PubChem CID62838877
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1CCCNCC1)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H19N3O3/c18-13(10-17-8-1-6-15-7-9-17)16-12-4-2-11(3-5-12)14(19)20/h2-5,15H,1,6-10H2,(H,16,18)(H,19,20)
InChIKeyVAIGJQSHIYAQKP-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-(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-(4-bromophenyl)-2-(1,4-diazepan-1-yl)acetamide
CID 18070461
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide
CID 54773502
N-[4-(carbamoylamino)phenyl]-2-(1,4-diazepan-1-yl)acetamide
CID 62838478
2-(1,4-diazepan-1-yl)-N-(4-iodophenyl)acetamide;hydrochloride
CID 119906632
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 62833287
N-(4-hydroxyphenyl)-2-piperazin-1-ylacetamide
CID 60850914
4-[[2-(1,4-diazepan-1-yl)acetyl]amino]-2-hydroxybenzoic acid
CID 62838704
N-[4-(tert-butylamino)phenyl]-2-piperazin-1-ylacetamide;N-[4-(tert-butylamino)phenyl]-2-piperidin-1-ylacetamide;methane
CID 158031783
2-(1,4-diazepan-1-yl)-N-(4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 119905944
3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid (CID 62838877) is 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid is O=C(CN1CCCNCC1)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
The InChIKey is VAIGJQSHIYAQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c18-13(10-17-8-1-6-15-7-9-17)16-12-4-2-11(3-5-12)14(19)20/h2-5,15H,1,6-10H2,(H,16,18)(H,19,20).
What are the key properties of 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid?
4-[[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 4-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 62838877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).