[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate

C18H18ClNO3 — CID 2380699

IUPAC[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,21)
InChIKeyUNWHVLMDSPWFJI-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.76
Rot. Bonds6

About [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate

[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate (PubChem CID 2380699) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate
PubChem CID2380699
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate
SMILESCc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H18ClNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,21)
InChIKeyUNWHVLMDSPWFJI-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-Chloro-4-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2431096
[2-(2-Chloro-4,6-dimethylanilino)-2-oxoethyl] cyclobutanecarboxylate
CID 8019219
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-(4-Methylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2335004
[2-(5-Chloro-2-methylanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2335922
[2-(4-Chloro-2-fluoroanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2355202
[2-(4-Ethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2356404
[2-(2,6-Difluoroanilino)-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 2359467
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2375779
[2-(4-Chloroanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 2380251
[2-(2,6-Dichloroanilino)-2-oxoethyl] 2-phenylbutanoate
CID 3484353
[2-(2,5-Dichloroanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4345007

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate?
The IUPAC name of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate (CID 2380699) is [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate.
What is the SMILES notation for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate?
The canonical SMILES for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate is Cc1ccc(NC(=O)COC(=O)CCc2ccccc2)c(Cl)c1.
What is the InChIKey of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate?
The InChIKey is UNWHVLMDSPWFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-13-7-9-16(15(19)11-13)20-17(21)12-23-18(22)10-8-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,20,21).
What are the key properties of [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate?
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate has a molecular weight of 331.80 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-methylanilino)-2-oxoethyl] 3-phenylpropanoate is sourced from PubChem (CID 2380699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).