2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide

C13H16ClN3O — CID 86910162

IUPAC2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCC(Nc1ccc(Cl)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C13H16ClN3O/c1-10(13(18)17(2)9-3-8-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,3,9H2,1-2H3
InChIKeyVKLPIDMOCFMCTH-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.51
Rot. Bonds5

About 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide

2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide (PubChem CID 86910162) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide.

Molecular Properties

Compound Name2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
PubChem CID86910162
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide
SMILESCC(Nc1ccc(Cl)cc1)C(=O)N(C)CCC#N
InChIInChI=1S/C13H16ClN3O/c1-10(13(18)17(2)9-3-8-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,3,9H2,1-2H3
InChIKeyVKLPIDMOCFMCTH-UHFFFAOYSA-N
XLogP2.51
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide?
The IUPAC name of 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide (CID 86910162) is 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide.
What is the SMILES notation for 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide?
The canonical SMILES for 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide is CC(Nc1ccc(Cl)cc1)C(=O)N(C)CCC#N.
What is the InChIKey of 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide?
The InChIKey is VKLPIDMOCFMCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-10(13(18)17(2)9-3-8-15)16-12-6-4-11(14)5-7-12/h4-7,10,16H,3,9H2,1-2H3.
What are the key properties of 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide?
2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide has a molecular weight of 265.74 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-N-(2-cyanoethyl)-N-methylpropanamide is sourced from PubChem (CID 86910162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).