2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid

C17H15ClN2O3 — CID 69405371

IUPAC2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C17H15ClN2O3/c1-2-11-7-12(16(21)22)8-14-15(11)23-17(20-14)19-9-10-4-3-5-13(18)6-10/h3-8H,2,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyIGDLZOUIAFLUQO-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.35
Rot. Bonds5

About 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid

2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid (PubChem CID 69405371) has the molecular formula C17H15ClN2O3 and a molecular weight of 330.77 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid
PubChem CID69405371
Molecular FormulaC17H15ClN2O3
Molecular Weight330.77 g/mol
Exact Mass330.08
IUPAC Name2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid
SMILESCCc1cc(C(=O)O)cc2nc(NCc3cccc(Cl)c3)oc12
InChIInChI=1S/C17H15ClN2O3/c1-2-11-7-12(16(21)22)8-14-15(11)23-17(20-14)19-9-10-4-3-5-13(18)6-10/h3-8H,2,9H2,1H3,(H,19,20)(H,21,22)
InChIKeyIGDLZOUIAFLUQO-UHFFFAOYSA-N
XLogP4.35
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chlorophenyl)methylamino]-1,3-benzoxazole-5-carboxylic acid
CID 69417924
2-[(3-chlorophenyl)methylamino]-N-(oxolan-3-ylmethyl)-N,7-dipropyl-1,3-benzoxazole-5-carboxamide
CID 162649679
N-(1-benzylpyrrolidin-3-yl)-2-[(3-chlorophenyl)methylamino]-N-cyclopentyl-7-methoxy-1,3-benzoxazole-5-carboxamide
CID 70310280
2-[(3-chlorophenyl)methylamino]-N-(2-morpholin-4-ylethyl)-N-propyl-1,3-benzoxazole-5-carboxamide
CID 70309377
ethyl 3-[[2-[(3-chlorophenyl)methylamino]-7-methoxy-1,3-benzoxazole-5-carbonyl]-(3,3,3-trifluoropropyl)amino]propanoate
CID 70310644
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
N-[(3-chlorophenyl)methyl]-2,6-diethylaniline
CID 4712071
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
5-[(3-chlorophenyl)methylamino]-6-methylpyridine-2-carboxylic acid
CID 12640232
[4-[[(5,7-dichloro-1,3-benzoxazol-2-yl)amino]methyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 166229303

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid?
The IUPAC name of 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid (CID 69405371) is 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid?
The canonical SMILES for 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid is CCc1cc(C(=O)O)cc2nc(NCc3cccc(Cl)c3)oc12.
What is the InChIKey of 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid?
The InChIKey is IGDLZOUIAFLUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O3/c1-2-11-7-12(16(21)22)8-14-15(11)23-17(20-14)19-9-10-4-3-5-13(18)6-10/h3-8H,2,9H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid?
2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 330.77 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylamino]-7-ethyl-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 69405371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).