3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide

C12H14ClN3O — CID 106915465

IUPAC3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyPSDHHZTYMQFTFC-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.78
Rot. Bonds4

About 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide

3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide (PubChem CID 106915465) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide.

Molecular Properties

Compound Name3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
PubChem CID106915465
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide
SMILESCNC(=O)CCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17)
InChIKeyPSDHHZTYMQFTFC-UHFFFAOYSA-N
XLogP1.78
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide
CID 883553
1-[3-(3-Chloro-2-methylanilino)-3-oxopropyl]piperidine-4-carboxamide
CID 883576
N-(3-chloro-2-methylphenyl)acetamide
CID 81969
N-(3-chloro-2-methylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 2872768
N-(3-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide
CID 2986000
1-allyl-N-(3-chloro-4-methylphenyl)-2-oxo-1,2-dihydro-3-pyridinecarboxamide
CID 1486112
N-(3-chloro-4-cyanophenyl)-2-pyrrolidin-1-ylacetamide
CID 2463687
N-(3-chloro-2-methylphenyl)-2-(3-oxopiperazin-2-yl)acetamide
CID 2950283
1-(3-Chloro-2-cyanophenyl)piperidine-4-carboxamide
CID 2805611
3'-Chloro-2,2,2'-trimethylpropionanilide
CID 4204423
3'-Chloro-O-propionotoluidide
CID 4249210
N-(5-chloro-2-methylphenyl)-N'-ethylsuccinamide
CID 2223098

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The IUPAC name of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide (CID 106915465) is 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide.
What is the SMILES notation for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The canonical SMILES for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide is CNC(=O)CCN(C)c1cccc(Cl)c1C#N.
What is the InChIKey of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
The InChIKey is PSDHHZTYMQFTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-15-12(17)6-7-16(2)11-5-3-4-10(13)9(11)8-14/h3-5H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide?
3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide has a molecular weight of 251.72 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-cyano-N-methylanilino)-N-methylpropanamide is sourced from PubChem (CID 106915465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).