[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

C20H16ClN3O4 — CID 32960391

IUPAC[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-17-9-16(7-6-14(17)10-22)23-18(25)11-28-20(27)13-2-1-3-15(8-13)24-19(26)12-4-5-12/h1-3,6-9,12H,4-5,11H2,(H,23,25)(H,24,26)
InChIKeyHYQUGNSICOOGCD-UHFFFAOYSA-N
MW397.82 g/mol
LogP3.36
Rot. Bonds6

About [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (PubChem CID 32960391) has the molecular formula C20H16ClN3O4 and a molecular weight of 397.82 g/mol. Its IUPAC name is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
PubChem CID32960391
Molecular FormulaC20H16ClN3O4
Molecular Weight397.82 g/mol
Exact Mass397.08
IUPAC Name[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
SMILESN#Cc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)cc1Cl
InChIInChI=1S/C20H16ClN3O4/c21-17-9-16(7-6-14(17)10-22)23-18(25)11-28-20(27)13-2-1-3-15(8-13)24-19(26)12-4-5-12/h1-3,6-9,12H,4-5,11H2,(H,23,25)(H,24,26)
InChIKeyHYQUGNSICOOGCD-UHFFFAOYSA-N
XLogP3.36
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.82
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylbenzoate
CID 8708615
[2-oxo-2-(4-phenylanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32960065
[2-oxo-2-(4-phenoxyanilino)ethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959940
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate
CID 32959819
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-cyclohexyl-1,3-dioxoisoindole-5-carboxylate
CID 24671628
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-methyl-3-pyrrol-1-ylbenzoate
CID 46694690
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782364
2-(2-aminoethoxy)-N-(3-chloro-4-cyanophenyl)acetamide
CID 79463983
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7724580
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(1R)-cyclopent-2-en-1-yl]acetate
CID 9065890

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate (CID 32960391) is [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is N#Cc1ccc(NC(=O)COC(=O)c2cccc(NC(=O)C3CC3)c2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
The InChIKey is HYQUGNSICOOGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O4/c21-17-9-16(7-6-14(17)10-22)23-18(25)11-28-20(27)13-2-1-3-15(8-13)24-19(26)12-4-5-12/h1-3,6-9,12H,4-5,11H2,(H,23,25)(H,24,26).
What are the key properties of [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate?
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate has a molecular weight of 397.82 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 32960391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).