[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate

C17H14ClN3O3 — CID 7630703

IUPAC[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H14ClN3O3/c18-12-3-6-14(15(20)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10,20H2,(H,21,22)
InChIKeyRJTQVXCYLDHCRK-UHFFFAOYSA-N
MW343.77 g/mol
LogP2.78
Rot. Bonds5

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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7630703) has the molecular formula C17H14ClN3O3 and a molecular weight of 343.77 g/mol. Its IUPAC name is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7630703
Molecular FormulaC17H14ClN3O3
Molecular Weight343.77 g/mol
Exact Mass343.07
IUPAC Name[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESN#CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H14ClN3O3/c18-12-3-6-14(15(20)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10,20H2,(H,21,22)
InChIKeyRJTQVXCYLDHCRK-UHFFFAOYSA-N
XLogP2.78
TPSA105.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.77
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,4-difluorobenzoate
CID 7604295
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 7604448
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 8954822
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033

Frequently Asked Questions

What is the IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7630703) is [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is N#CCc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is RJTQVXCYLDHCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O3/c18-12-3-6-14(15(20)9-12)17(23)24-10-16(22)21-13-4-1-11(2-5-13)7-8-19/h1-6,9H,7,10,20H2,(H,21,22).
What are the key properties of [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 343.77 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7630703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).