3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid

C16H22N2O3 — CID 82322926

IUPAC3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-13-3-5-14(6-4-13)16(21)18-9-2-8-17(11-12-18)10-7-15(19)20/h3-6H,2,7-12H2,1H3,(H,19,20)
InChIKeyJSNVUAPUSGSLII-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.62
Rot. Bonds4

About 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid

3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid (PubChem CID 82322926) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
PubChem CID82322926
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid
SMILESCc1ccc(C(=O)N2CCCN(CCC(=O)O)CC2)cc1
InChIInChI=1S/C16H22N2O3/c1-13-3-5-14(6-4-13)16(21)18-9-2-8-17(11-12-18)10-7-15(19)20/h3-6H,2,7-12H2,1H3,(H,19,20)
InChIKeyJSNVUAPUSGSLII-UHFFFAOYSA-N
XLogP1.62
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic 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

3-[4-(4-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 2050673
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422476
3-(4-benzoylpiperazin-1-yl)propanoic acid
CID 2050697
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
2-[4-(4-methylbenzoyl)piperazin-1-yl]acetic acid
CID 2050629
4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutanoic acid
CID 4739681
3-[4-(4-cyanobenzoyl)piperazin-1-yl]propanoic acid
CID 43522193
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
(4-methylphenyl)-[4-(2-methylsulfonylethyl)piperazin-1-yl]methanone
CID 94448657
[4-[2-(cyclohexen-1-yl)ethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 113073116

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid (CID 82322926) is 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid is Cc1ccc(C(=O)N2CCCN(CCC(=O)O)CC2)cc1.
What is the InChIKey of 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid?
The InChIKey is JSNVUAPUSGSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-13-3-5-14(6-4-13)16(21)18-9-2-8-17(11-12-18)10-7-15(19)20/h3-6H,2,7-12H2,1H3,(H,19,20).
What are the key properties of 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid?
3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid has a molecular weight of 290.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]propanoic acid is sourced from PubChem (CID 82322926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).