3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide

C16H22N2O — CID 112511572

IUPAC3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C(C#N)CC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H22N2O/c1-12(2)7-8-18-16(19)10-15(11-17)14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyJIYNWUAYENATOX-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.15
Rot. Bonds6

About 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide

3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide (PubChem CID 112511572) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide
PubChem CID112511572
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(C(C#N)CC(=O)NCCC(C)C)c1
InChIInChI=1S/C16H22N2O/c1-12(2)7-8-18-16(19)10-15(11-17)14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyJIYNWUAYENATOX-UHFFFAOYSA-N
XLogP3.15
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-methylbutyl)-2-[[(1S)-1-(3-methylphenyl)ethyl]amino]acetamide
CID 81360886
3-cyano-3-(furan-2-yl)-N-(3-methylbutyl)propanamide
CID 112515481
N-(3-methylbutyl)-3-(1-methylindol-3-yl)-3-(3-methylphenyl)propanamide
CID 3336287
N-butyl-3-(3-chlorophenyl)-3-cyanopropanamide
CID 112511723
N-(3-methylbutyl)-2-(3-methylphenoxy)butanamide
CID 46764187
N-butyl-3-cyano-N-methyl-3-(3-methylphenyl)propanamide
CID 112511573
N'-(3-cyanophenyl)-N-(3-methylbutyl)propanediamide
CID 108951873
4-methyl-2-(3-methylphenyl)-3-oxoheptanenitrile
CID 62829076
1-(3-methylbutyl)-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]urea
CID 110304148
2-amino-N-[(1S)-1-(3-methylphenyl)ethyl]acetamide
CID 81360481
4-amino-N-[(1R)-1-(3-methylphenyl)ethyl]pentanamide
CID 81361161
2-(2-amino-5-methylphenyl)sulfanyl-N-(3-methylbutyl)acetamide
CID 79142633

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide (CID 112511572) is 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide is Cc1cccc(C(C#N)CC(=O)NCCC(C)C)c1.
What is the InChIKey of 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide?
The InChIKey is JIYNWUAYENATOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12(2)7-8-18-16(19)10-15(11-17)14-6-4-5-13(3)9-14/h4-6,9,12,15H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide?
3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide has a molecular weight of 258.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(3-methylbutyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 112511572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).