N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide

C13H14Cl2N2O — CID 110614985

IUPACN-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide
SMILESCC(C)(C#N)NC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-13(2,8-16)17-12(18)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6H2,1-2H3,(H,17,18)
InChIKeyVNRLYRUVKQWUCT-UHFFFAOYSA-N
MW285.17 g/mol
LogP3.34
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide

N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide (PubChem CID 110614985) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide
PubChem CID110614985
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC NameN-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide
SMILESCC(C)(C#N)NC(=O)CCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2N2O/c1-13(2,8-16)17-12(18)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6H2,1-2H3,(H,17,18)
InChIKeyVNRLYRUVKQWUCT-UHFFFAOYSA-N
XLogP3.34
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-cyanopropan-2-yl)-3-phenylpropanamide
CID 55029032
2-[2-(3,4-dichlorophenyl)ethylamino]-2-methylpropanenitrile
CID 115129625
2-[4-(3,4-dichlorophenyl)butanoylamino]-2-methylpropanoic acid
CID 94966647
N-[(4-tert-butylphenyl)methyl]-3-(3,4-dichlorophenyl)propanamide
CID 68937415
4-(2-chlorophenyl)-N-(2-cyanopropan-2-yl)butanamide
CID 110605586
3-(3,4-dichlorophenyl)-N-[(2R)-3-methylbutan-2-yl]propanamide
CID 100573076
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
N-(2-amino-2-methylpropyl)-4-(3,4-dichlorophenyl)butanamide
CID 119628605
2-[3-(3,4-dichlorophenyl)propanoylamino]propanoic acid
CID 119225556
3-(3,4-dichlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]propanamide
CID 110306883
3-(3,4-dichlorophenyl)-N-(2,6-dimethylphenyl)propanamide
CID 100593249
N-(4-acetamidobutyl)-3-(3,4-dichlorophenyl)propanamide
CID 110356787

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide (CID 110614985) is N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide is CC(C)(C#N)NC(=O)CCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide?
The InChIKey is VNRLYRUVKQWUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-13(2,8-16)17-12(18)6-4-9-3-5-10(14)11(15)7-9/h3,5,7H,4,6H2,1-2H3,(H,17,18).
What are the key properties of N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide?
N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide has a molecular weight of 285.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-3-(3,4-dichlorophenyl)propanamide is sourced from PubChem (CID 110614985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).