4-(1,4-diazepan-1-yl)-3-methylbenzoic acid

C13H18N2O2 — CID 63212719

IUPAC4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCNCC1
InChIInChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyPGHHVLHTULXYDD-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.49
Rot. Bonds2

About 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid

4-(1,4-diazepan-1-yl)-3-methylbenzoic acid (PubChem CID 63212719) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
PubChem CID63212719
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N1CCCNCC1
InChIInChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3,(H,16,17)
InChIKeyPGHHVLHTULXYDD-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)-3-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

Related Compounds

3-methyl-4-(4-methylpiperazin-1-yl)benzoic acid
CID 62121474
4-(4-acetyl-1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 62122513
3-methyl-4-piperazin-1-yl-N-propylbenzamide
CID 28749402
4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbenzoic acid
CID 43342216
4-(1,4-diazepan-1-yl)-2-methylbenzoic acid
CID 115760457
3-methyl-4-(2-piperazin-1-ylphenyl)sulfanylbenzoic acid
CID 118753351
lithium;3-methyl-4-morpholin-4-ylbenzoic acid;hydroxide
CID 159941307
(3-methyl-4-pyrrolidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 168513476
4-(3-aminopiperidin-1-yl)-3-methylbenzoic acid
CID 63212722
3-(azepan-1-yl)-4-methylbenzoic acid
CID 79686827
3-methyl-N-(2-methyl-4-piperazin-1-ylphenyl)-4-piperazin-1-ylbenzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769618
4-(5-azaspiro[2.3]hexan-5-yl)-3-methylbenzoic acid
CID 79687571

Frequently Asked Questions

What is the IUPAC name of 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid (CID 63212719) is 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N1CCCNCC1.
What is the InChIKey of 4-(1,4-diazepan-1-yl)-3-methylbenzoic acid?
The InChIKey is PGHHVLHTULXYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-10-9-11(13(16)17)3-4-12(10)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)-3-methylbenzoic acid?
4-(1,4-diazepan-1-yl)-3-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)-3-methylbenzoic acid is sourced from PubChem (CID 63212719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).