[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C18H18ClN3O4 — CID 9079069

IUPAC[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C18H18ClN3O4/c1-2-21-17(24)11-4-3-5-13(8-11)22-16(23)10-26-18(25)12-6-7-14(19)15(20)9-12/h3-9H,2,10,20H2,1H3,(H,21,24)(H,22,23)
InChIKeyGGOUAFVBUINMBK-UHFFFAOYSA-N
MW375.81 g/mol
LogP2.47
Rot. Bonds6

About [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 9079069) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID9079069
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESCCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1
InChIInChI=1S/C18H18ClN3O4/c1-2-21-17(24)11-4-3-5-13(8-11)22-16(23)10-26-18(25)12-6-7-14(19)15(20)9-12/h3-9H,2,10,20H2,1H3,(H,21,24)(H,22,23)
InChIKeyGGOUAFVBUINMBK-UHFFFAOYSA-N
XLogP2.47
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] benzoate
CID 17393277
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-methylbenzoate
CID 27893664
[2-(3-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571699
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2684982
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-nitrobenzoate
CID 9008380
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] thiophene-3-carboxylate
CID 8645620
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 9339677
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 9290462
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
CID 55398874
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729283
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886696

Frequently Asked Questions

What is the IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 9079069) is [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is CCNC(=O)c1cccc(NC(=O)COC(=O)c2ccc(Cl)c(N)c2)c1.
What is the InChIKey of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is GGOUAFVBUINMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-2-21-17(24)11-4-3-5-13(8-11)22-16(23)10-26-18(25)12-6-7-14(19)15(20)9-12/h3-9H,2,10,20H2,1H3,(H,21,24)(H,22,23).
What are the key properties of [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 375.81 g/mol, XLogP of 2.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 9079069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).