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

C22H26N2O — CID 39859716

IUPAC3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O/c1-22(2,3)20-12-9-17(10-13-20)11-14-21(25)24(4)16-19-7-5-18(15-23)6-8-19/h5-10,12-13H,11,14,16H2,1-4H3
InChIKeyXBNZVAQRSHTFHG-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.45
Rot. Bonds5

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

3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide (PubChem CID 39859716) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
PubChem CID39859716
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide
SMILESCN(Cc1ccc(C#N)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H26N2O/c1-22(2,3)20-12-9-17(10-13-20)11-14-21(25)24(4)16-19-7-5-18(15-23)6-8-19/h5-10,12-13H,11,14,16H2,1-4H3
InChIKeyXBNZVAQRSHTFHG-UHFFFAOYSA-N
XLogP4.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-cyanophenyl)-N-[(4-ethylphenyl)methyl]-N-methylpropanamide
CID 31947728
N-[(4-chlorophenyl)methyl]-3-(4-cyanophenyl)-N-methylpropanamide
CID 31988955
N-[(4-tert-butylphenyl)methyl]-3-cyano-N-methylpropanamide
CID 94692251
3-(4-cyanophenyl)-N-ethyl-N-methylpropanamide
CID 90748205
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
3-(4-cyanophenyl)-N-methyl-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 34469649
N-[(4-cyanophenyl)methyl]-N-methyl-3-oxobutanamide
CID 54876621
N-[(4-cyanophenyl)methyl]-3-(2,4-dichlorophenyl)-N-methylpropanamide
CID 39862065
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
3-(4-chlorophenyl)-N-[(4-chlorophenyl)methyl]-N-methylpropanamide
CID 100590851
(E)-4-[(4-cyanophenyl)methyl-methylamino]-4-oxobut-2-enoic acid
CID 54875290
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-(propan-2-ylamino)propanamide
CID 60936975

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide?
The IUPAC name of 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide (CID 39859716) is 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide is CN(Cc1ccc(C#N)cc1)C(=O)CCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide?
The InChIKey is XBNZVAQRSHTFHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O/c1-22(2,3)20-12-9-17(10-13-20)11-14-21(25)24(4)16-19-7-5-18(15-23)6-8-19/h5-10,12-13H,11,14,16H2,1-4H3.
What are the key properties of 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide?
3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide has a molecular weight of 334.46 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-N-[(4-cyanophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 39859716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).