2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid

C15H11ClN2O3 — CID 69417924

IUPAC2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C15H11ClN2O3/c16-11-3-1-2-9(6-11)8-17-15-18-12-7-10(14(19)20)4-5-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyOACJQPDOPIVGLK-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid

2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid (PubChem CID 69417924) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
PubChem CID69417924
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
SMILESO=C(O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1
InChIInChI=1S/C15H11ClN2O3/c16-11-3-1-2-9(6-11)8-17-15-18-12-7-10(14(19)20)4-5-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20)
InChIKeyOACJQPDOPIVGLK-UHFFFAOYSA-N
XLogP3.79
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic 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

2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid
CID 69405371
2-[(3-chlorophenyl)methylamino]-N-(2-piperidin-1-ylethyl)-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24811309
[2-[(3-chlorophenyl)methylamino]-1,3-benzoxazol-5-yl]-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 70310731
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-(2-pyrazol-1-ylethyl)-1,3-benzoxazole-5-carboxamide
CID 70309748
2-[(3-chlorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)-N-propyl-1,3-benzoxazole-5-carboxamide
CID 70309377
N-benzyl-2-[(3-chlorophenyl)methylamino]-N-[2-(2-methyl-5-oxopyrrolidin-1-yl)ethyl]-1,3-benzoxazole-5-carboxamide
CID 70307744
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
2-(pyridin-3-ylmethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690619
2-(methylamino)-1,3-benzoxazole-5-carboxylic acid
CID 83829974
2-[(4-methylphenyl)methylamino]-1,3-benzoxazole-6-carboxylic acid
CID 116690577
2-[2-(3-chlorophenyl)ethylamino]-N-cyclopentyl-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 143591041
3-[(1,3-benzoxazol-2-ylamino)methyl]phenol
CID 22241271

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid (CID 69417924) is 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid is O=C(O)c1ccc2oc(NCc3cccc(Cl)c3)nc2c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is OACJQPDOPIVGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-11-3-1-2-9(6-11)8-17-15-18-12-7-10(14(19)20)4-5-13(12)21-15/h1-7H,8H2,(H,17,18)(H,19,20).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid?
2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 302.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 69417924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).