4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid

C22H23NO3 — CID 170986284

IUPAC4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2c2cc3ccccc3o2)cc1
InChIInChI=1S/C22H23NO3/c24-22(25)15-9-11-18(12-10-15)23-14-17-6-1-3-7-19(17)21-13-16-5-2-4-8-20(16)26-21/h2,4-5,8-13,17,19,23H,1,3,6-7,14H2,(H,24,25)
InChIKeyJQSZURGKTWKNEC-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.52
Rot. Bonds5

About 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid

4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid (PubChem CID 170986284) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid
PubChem CID170986284
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCCC2c2cc3ccccc3o2)cc1
InChIInChI=1S/C22H23NO3/c24-22(25)15-9-11-18(12-10-15)23-14-17-6-1-3-7-19(17)21-13-16-5-2-4-8-20(16)26-21/h2,4-5,8-13,17,19,23H,1,3,6-7,14H2,(H,24,25)
InChIKeyJQSZURGKTWKNEC-UHFFFAOYSA-N
XLogP5.52
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic 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

4-(cyclohexylmethylamino)benzoic acid
CID 13273360
4-(pyrrolidin-2-ylmethylamino)benzoic acid
CID 106636873
2-(1-benzofuran-2-yl)-N-propylcycloheptan-1-amine
CID 114732944
1-[[(1R,2R)-2-(1-benzofuran-2-yl)cyclopropyl]methyl]-1-hydroxyurea
CID 18646331
4-(2-cyclohexyloxyethylamino)benzoic acid
CID 63827610
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
2-cyclopropyl-1-benzofuran
CID 12528043
N-[[2-(1-benzofuran-2-yl)-4-methylcyclohexyl]methyl]ethanamine
CID 114735847
4-[(Z)-(1-benzofuran-2-carbonylhydrazinylidene)methyl]benzoic acid
CID 5427120
5-(1-benzofuran-2-yl)pyrrolidine-2-carboxylic acid
CID 112693433
N-methyl-1-[2-(5-methyl-1-benzofuran-2-yl)cyclopentyl]methanamine
CID 114735733
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)benzoic acid
CID 62233384

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid (CID 170986284) is 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid is O=C(O)c1ccc(NCC2CCCCC2c2cc3ccccc3o2)cc1.
What is the InChIKey of 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid?
The InChIKey is JQSZURGKTWKNEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c24-22(25)15-9-11-18(12-10-15)23-14-17-6-1-3-7-19(17)21-13-16-5-2-4-8-20(16)26-21/h2,4-5,8-13,17,19,23H,1,3,6-7,14H2,(H,24,25).
What are the key properties of 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid?
4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid has a molecular weight of 349.43 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1-benzofuran-2-yl)cyclohexyl]methylamino]benzoic acid is sourced from PubChem (CID 170986284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).