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

C18H22N2O4 — CID 2682209

IUPAC[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H22N2O4/c1-4-5-6-14-7-9-15(10-8-14)19-16(21)11-23-18(22)17-12(2)20-24-13(17)3/h7-10H,4-6,11H2,1-3H3,(H,19,21)
InChIKeySHVHHWOQWQWZNG-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.43
Rot. Bonds7

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

[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 2682209) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID2682209
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCCCc1ccc(NC(=O)COC(=O)c2c(C)noc2C)cc1
InChIInChI=1S/C18H22N2O4/c1-4-5-6-14-7-9-15(10-8-14)19-16(21)11-23-18(22)17-12(2)20-24-13(17)3/h7-10H,4-6,11H2,1-3H3,(H,19,21)
InChIKeySHVHHWOQWQWZNG-UHFFFAOYSA-N
XLogP3.43
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-butylanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507187
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7563095
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
[2-(3-iodoanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548746
[2-(3-chloroanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 2682165
2-O-[2-(4-butylanilino)-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278544
[2-(4-butylanilino)-2-oxoethyl] 2,3-dimethylbenzoate
CID 2390832
[2-(4-acetamidoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507228
[2-(4-butylanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 7668528
[2-(4-butylanilino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7284646
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548787
[2-(4-butylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 7809575

Frequently Asked Questions

What is the IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 2682209) is [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCCCc1ccc(NC(=O)COC(=O)c2c(C)noc2C)cc1.
What is the InChIKey of [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is SHVHHWOQWQWZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-5-6-14-7-9-15(10-8-14)19-16(21)11-23-18(22)17-12(2)20-24-13(17)3/h7-10H,4-6,11H2,1-3H3,(H,19,21).
What are the key properties of [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 330.38 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-butylanilino)-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2682209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).