4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid

C13H14N2O3 — CID 114180477

IUPAC4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C13H14N2O3/c1-8-9(2)18-12(15-8)7-14-11-5-3-10(4-6-11)13(16)17/h3-6,14H,7H2,1-2H3,(H,16,17)
InChIKeyXLZBTEWDLHVRHX-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.60
Rot. Bonds4

About 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid

4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid (PubChem CID 114180477) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
PubChem CID114180477
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid
SMILESCc1nc(CNc2ccc(C(=O)O)cc2)oc1C
InChIInChI=1S/C13H14N2O3/c1-8-9(2)18-12(15-8)7-14-11-5-3-10(4-6-11)13(16)17/h3-6,14H,7H2,1-2H3,(H,16,17)
InChIKeyXLZBTEWDLHVRHX-UHFFFAOYSA-N
XLogP2.60
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-Butyl-N''-[4-(4-methyl-oxazol-5-yl)-phenyl]-oxalamide
CID 20766928
4-(Dimethyl-1,3-oxazol-2-yl)aniline
CID 3627271
2-[(4,5-Diphenyl-1,3-oxazol-2-yl)methylamino]propanoic acid
CID 177380550
Methyl 4-(2,4-dimethyloxazole-5-carboxamido)benzoate
CID 7113438
2-(2-fluorophenyl)-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]acetamide
CID 42317100
2,3,6-trifluoro-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]benzamide
CID 42406464
1-[(5-Methyl-2-phenyl-1,3-oxazol-4-yl)methylamino]cyclopentane-1-carboxylic acid
CID 75384679
2-Fluoro-4-[(4-methyl-2-propyl-1,3-oxazol-5-yl)methylamino]benzamide
CID 132305913
(2S,3S,6R)-2,6-dimethyl-1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 132369662
Methyl 5-[4-[(2,6-difluorobenzoyl)amino]phenyl]-4-methyl-1,3-oxazole-2-carboxylate
CID 24875506
4-(4-Cyano-2-(2,6-difluorophenyl)oxazol-5-ylamino)benzoic acid
CID 59587492
5-[(2,4-Dimethyl-1,3-oxazole-5-carbonyl)amino]-2-fluorobenzoic acid
CID 81362321

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The IUPAC name of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid (CID 114180477) is 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The canonical SMILES for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid is Cc1nc(CNc2ccc(C(=O)O)cc2)oc1C.
What is the InChIKey of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
The InChIKey is XLZBTEWDLHVRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-9(2)18-12(15-8)7-14-11-5-3-10(4-6-11)13(16)17/h3-6,14H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid?
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 114180477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).