N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide

C16H22N2O — CID 112511575

IUPACN-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide
SMILESCCCCN(C)C(=O)CC(C#N)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O/c1-4-5-10-18(3)16(19)11-15(12-17)14-8-6-13(2)7-9-14/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyQLBJETHWDOPUKN-UHFFFAOYSA-N
MW258.37 g/mol
LogP3.25
Rot. Bonds6

About N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide

N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide (PubChem CID 112511575) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide
PubChem CID112511575
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC NameN-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide
SMILESCCCCN(C)C(=O)CC(C#N)c1ccc(C)cc1
InChIInChI=1S/C16H22N2O/c1-4-5-10-18(3)16(19)11-15(12-17)14-8-6-13(2)7-9-14/h6-9,15H,4-5,10-11H2,1-3H3
InChIKeyQLBJETHWDOPUKN-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-butyl-3-cyano-N-methyl-3-phenylpropanamide
CID 112511367
N-butyl-3-cyano-N-methyl-3-(3-methylphenyl)propanamide
CID 112511573
3-cyano-N,N-dimethyl-3-(4-methylphenyl)propanamide
CID 82127044
3-cyano-N,N-dimethyl-3-(4-propan-2-ylphenyl)propanamide
CID 82130381
2-amino-N-methyl-2-(4-methylphenyl)-N-pentylacetamide
CID 106312073
ethyl 3-cyano-3-[4-(dimethylamino)phenyl]propanoate
CID 112508604
2-(4-methylphenyl)pentanenitrile
CID 82074843
cyclopropyl (3S)-3-cyano-3-(4-methylphenyl)propanoate
CID 178074574
N-[cyano-(4-methylphenyl)methyl]-N-methylbutanamide
CID 82115689
ethyl (2S)-2-cyano-2-(4-methylphenyl)acetate
CID 13004220
ethyl 3-(4-chlorophenyl)-3-cyanopropanoate
CID 13074184
N-butyl-N-methyl-2-[(4-methylphenyl)methyl-methylsulfonylamino]acetamide
CID 113150779

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide?
The IUPAC name of N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide (CID 112511575) is N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide is CCCCN(C)C(=O)CC(C#N)c1ccc(C)cc1.
What is the InChIKey of N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide?
The InChIKey is QLBJETHWDOPUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-5-10-18(3)16(19)11-15(12-17)14-8-6-13(2)7-9-14/h6-9,15H,4-5,10-11H2,1-3H3.
What are the key properties of N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide?
N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide has a molecular weight of 258.37 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-cyano-N-methyl-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 112511575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).