N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide

C16H22N2O — CID 94692251

IUPACN-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=O)CCC#N
InChIInChI=1S/C16H22N2O/c1-16(2,3)14-9-7-13(8-10-14)12-18(4)15(19)6-5-11-17/h7-10H,5-6,12H2,1-4H3
InChIKeyWMPXUQXHZNXOIP-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.25
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide

N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide (PubChem CID 94692251) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
PubChem CID94692251
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
SMILESCN(Cc1ccc(C(C)(C)C)cc1)C(=O)CCC#N
InChIInChI=1S/C16H22N2O/c1-16(2,3)14-9-7-13(8-10-14)12-18(4)15(19)6-5-11-17/h7-10H,5-6,12H2,1-4H3
InChIKeyWMPXUQXHZNXOIP-UHFFFAOYSA-N
XLogP3.25
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyano-N-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 94688472
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
CID 39859716
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936975
3-amino-N-[(4-tert-butylphenyl)methyl]-N,3-dimethylbutanamide
CID 64685652
N-[(4-tert-butylphenyl)methyl]-3-(cyclopropylamino)-N-methylpropanamide
CID 60937202
3-cyano-N-methyl-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]propanamide
CID 115173887
N-(4-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide
CID 115173683
N-(5-tert-butyl-2-methylphenyl)-3-cyano-N-methylpropanamide
CID 115173625
N'-[(4-tert-butylphenyl)methyl]-N'-methyloxamide
CID 115191922
1-[(4-tert-butylphenyl)methyl]-1,3-dimethylurea
CID 47127305
N-[(4-tert-butylphenyl)methyl]-2,2,2-trifluoro-N-methylacetamide
CID 62734869

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide (CID 94692251) is N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide is CN(Cc1ccc(C(C)(C)C)cc1)C(=O)CCC#N.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide?
The InChIKey is WMPXUQXHZNXOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-16(2,3)14-9-7-13(8-10-14)12-18(4)15(19)6-5-11-17/h7-10H,5-6,12H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide?
N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide has a molecular weight of 258.36 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide is sourced from PubChem (CID 94692251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).