N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide

C20H23N3O — CID 78820379

IUPACN-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
SMILESCc1cc(C)cc(NC(C)C(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C20H23N3O/c1-15-12-16(2)14-18(13-15)22-17(3)20(24)23(11-7-10-21)19-8-5-4-6-9-19/h4-6,8-9,12-14,17,22H,7,11H2,1-3H3
InChIKeyWJBUNQCOWDNHIP-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.05
Rot. Bonds6

About N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide

N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide (PubChem CID 78820379) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
PubChem CID78820379
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC NameN-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide
SMILESCc1cc(C)cc(NC(C)C(=O)N(CCC#N)c2ccccc2)c1
InChIInChI=1S/C20H23N3O/c1-15-12-16(2)14-18(13-15)22-17(3)20(24)23(11-7-10-21)19-8-5-4-6-9-19/h4-6,8-9,12-14,17,22H,7,11H2,1-3H3
InChIKeyWJBUNQCOWDNHIP-UHFFFAOYSA-N
XLogP4.05
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanoethyl)-2-[3-(hydroxymethyl)anilino]-N-phenylpropanamide
CID 110880289
2-bromo-N-(2-cyanoethyl)-N-phenylpropanamide
CID 107902898
(2R)-2-[[2-cyanoethyl(phenyl)carbamoyl]amino]propanoic acid
CID 54991352
2-chloro-N-(2-cyanoethyl)-N,2-diphenylacetamide
CID 43245519
[(2R)-1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 99799797
N-(2-cyanoethyl)-N-(4-methylphenyl)benzamide
CID 2429232
4-[[[1-[N-(2-cyanoethyl)anilino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 55445469
2-(aminomethyl)-N-(2-cyanoethyl)-N-phenylpentanamide
CID 65225792
2-(3,5-dimethylanilino)-N,N-diethylpropanamide
CID 43113083
N-(2-cyanoethyl)-2-(2,5-dichlorophenoxy)-N-phenylpropanamide
CID 4817772
2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
(2S)-N-(2-cyanoethyl)-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7826452

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide?
The IUPAC name of N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide (CID 78820379) is N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide.
What is the SMILES notation for N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide?
The canonical SMILES for N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide is Cc1cc(C)cc(NC(C)C(=O)N(CCC#N)c2ccccc2)c1.
What is the InChIKey of N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide?
The InChIKey is WJBUNQCOWDNHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-15-12-16(2)14-18(13-15)22-17(3)20(24)23(11-7-10-21)19-8-5-4-6-9-19/h4-6,8-9,12-14,17,22H,7,11H2,1-3H3.
What are the key properties of N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide?
N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide has a molecular weight of 321.42 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-2-(3,5-dimethylanilino)-N-phenylpropanamide is sourced from PubChem (CID 78820379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).