[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C16H17ClN2O4 — CID 18082112

IUPAC[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O4/c1-9(12-5-4-6-13(17)7-12)18-14(20)8-22-16(21)15-10(2)19-23-11(15)3/h4-7,9H,8H2,1-3H3,(H,18,20)
InChIKeyBPMQDFLBVMVTTL-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.98
Rot. Bonds5

About [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 18082112) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID18082112
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCc1noc(C)c1C(=O)OCC(=O)NC(C)c1cccc(Cl)c1
InChIInChI=1S/C16H17ClN2O4/c1-9(12-5-4-6-13(17)7-12)18-14(20)8-22-16(21)15-10(2)19-23-11(15)3/h4-7,9H,8H2,1-3H3,(H,18,20)
InChIKeyBPMQDFLBVMVTTL-UHFFFAOYSA-N
XLogP2.98
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 18195335
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531674
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192427
[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682165
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980176
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980175
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7515116
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-methylbenzoate
CID 7382117
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 40770457
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7485284
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7416496

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 18082112) is [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is Cc1noc(C)c1C(=O)OCC(=O)NC(C)c1cccc(Cl)c1.
What is the InChIKey of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is BPMQDFLBVMVTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-9(12-5-4-6-13(17)7-12)18-14(20)8-22-16(21)15-10(2)19-23-11(15)3/h4-7,9H,8H2,1-3H3,(H,18,20).
What are the key properties of [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 336.78 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-chlorophenyl)ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 18082112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).