4-(1,4-diazepan-1-yl)-2-methylbenzoic acid

C13H18N2O2 — CID 115760457

IUPAC4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCCNCC2)ccc1C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10-9-11(3-4-12(10)13(16)17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyGDWUGFQASMIZHO-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.49
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid

4-(1,4-diazepan-1-yl)-2-methylbenzoic acid (PubChem CID 115760457) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
PubChem CID115760457
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
SMILESCc1cc(N2CCCNCC2)ccc1C(=O)O
InChIInChI=1S/C13H18N2O2/c1-10-9-11(3-4-12(10)13(16)17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyGDWUGFQASMIZHO-UHFFFAOYSA-N
XLogP1.49
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid (CID 115760457) is 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid is Cc1cc(N2CCCNCC2)ccc1C(=O)O.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid?
The InChIKey is GDWUGFQASMIZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-9-11(3-4-12(10)13(16)17)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17).
What are the key properties of 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid?
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-diazepan-1-yl)-2-methylbenzoic acid is sourced from PubChem (CID 115760457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).