methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate

C18H17ClN2O4 — CID 1127161

IUPACmethyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4/c1-25-17(23)9-8-16(22)20-14-6-2-4-12(10-14)18(24)21-15-7-3-5-13(19)11-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,24)
InChIKeyIAWRLXLPJXIVDL-UHFFFAOYSA-N
MW360.80 g/mol
LogP3.48
Rot. Bonds6

About methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate

methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate (PubChem CID 1127161) has the molecular formula C18H17ClN2O4 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate
PubChem CID1127161
Molecular FormulaC18H17ClN2O4
Molecular Weight360.80 g/mol
Exact Mass360.09
IUPAC Namemethyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C18H17ClN2O4/c1-25-17(23)9-8-16(22)20-14-6-2-4-12(10-14)18(24)21-15-7-3-5-13(19)11-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,24)
InChIKeyIAWRLXLPJXIVDL-UHFFFAOYSA-N
XLogP3.48
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-Chlorophenyl)benzamide
CID 95833
3'-Chloro-M-toluanilide
CID 531963
4-Chloro-M-benzotoluidide
CID 348519
N-(3-chlorophenyl)-4-methylbenzamide
CID 531828
N-(2-chlorophenyl)-3-[(cyclopentylcarbonyl)amino]benzamide
CID 838110
3-Amino-n-(4-amino-2-chlorophenyl)benzamide
CID 760024
4-[3-[(2-Methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 766594
N-(3-chlorophenyl)-3-nitrobenzamide
CID 101327
4-{3-[(3-Chloroanilino)carbonyl]anilino}-4-oxobutanoic acid
CID 722094
(E)-3-[3-[(4-chlorobenzoyl)amino]phenyl]prop-2-enoic acid
CID 774613
4-{3-[(3-Chloro-2-methylanilino)carbonyl]anilino}-4-oxobutanoic acid
CID 1217706
2-Oxo-2-phenylethyl 4-(3-chloroanilino)-4-oxobutanoate
CID 1726610

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate (CID 1127161) is methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate?
The InChIKey is IAWRLXLPJXIVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4/c1-25-17(23)9-8-16(22)20-14-6-2-4-12(10-14)18(24)21-15-7-3-5-13(19)11-15/h2-7,10-11H,8-9H2,1H3,(H,20,22)(H,21,24).
What are the key properties of methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate?
methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate has a molecular weight of 360.80 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(3-chlorophenyl)carbamoyl]anilino]-4-oxobutanoate is sourced from PubChem (CID 1127161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).