[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

C21H20ClN3O4 — CID 25163433

IUPAC[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESN#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H20ClN3O4/c22-17-10-8-16(9-11-17)21(28)24-13-4-7-20(27)29-15-19(26)25(14-12-23)18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,13-15H2,(H,24,28)
InChIKeyPBTFBWYTJYHPTH-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.95
Rot. Bonds9

About [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate

[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (PubChem CID 25163433) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.

Molecular Properties

Compound Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
PubChem CID25163433
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate
SMILESN#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C21H20ClN3O4/c22-17-10-8-16(9-11-17)21(28)24-13-4-7-20(27)29-15-19(26)25(14-12-23)18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,13-15H2,(H,24,28)
InChIKeyPBTFBWYTJYHPTH-UHFFFAOYSA-N
XLogP2.95
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The IUPAC name of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate (CID 25163433) is [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate.
What is the SMILES notation for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The canonical SMILES for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is N#CCN(C(=O)COC(=O)CCCNC(=O)c1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
The InChIKey is PBTFBWYTJYHPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c22-17-10-8-16(9-11-17)21(28)24-13-4-7-20(27)29-15-19(26)25(14-12-23)18-5-2-1-3-6-18/h1-3,5-6,8-11H,4,7,13-15H2,(H,24,28).
What are the key properties of [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate?
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate has a molecular weight of 413.86 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-[(4-chlorobenzoyl)amino]butanoate is sourced from PubChem (CID 25163433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).