N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide

C18H18N2O — CID 46591553

IUPACN-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-13(2)16-7-9-17(10-8-16)18(21)20-12-15-5-3-14(11-19)4-6-15/h3-10,13H,12H2,1-2H3,(H,20,21)
InChIKeyAKIACJGKEAYKIT-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.61
Rot. Bonds4

About N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide

N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide (PubChem CID 46591553) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
PubChem CID46591553
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
SMILESCC(C)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1
InChIInChI=1S/C18H18N2O/c1-13(2)16-7-9-17(10-8-16)18(21)20-12-15-5-3-14(11-19)4-6-15/h3-10,13H,12H2,1-2H3,(H,20,21)
InChIKeyAKIACJGKEAYKIT-UHFFFAOYSA-N
XLogP3.61
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methylphenyl)methyl]-4-propan-2-ylbenzamide
CID 2671711
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
N-[(4-cyanophenyl)methyl]-4-(propan-2-ylcarbamoylamino)benzamide
CID 60506191
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661
N-[[4-(methylsulfamoylmethyl)phenyl]methyl]-4-propan-2-ylbenzamide
CID 38123838
4-cyano-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 43010261
tert-butyl N-[[4-[(4-cyanophenyl)methylcarbamoyl]phenyl]methyl]carbamate
CID 46591116
N-[(4-cyanophenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 134035332
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
4-cyano-N-[(1-methylpyrrol-3-yl)methyl]benzamide
CID 103722004

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide (CID 46591553) is N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide is CC(C)c1ccc(C(=O)NCc2ccc(C#N)cc2)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide?
The InChIKey is AKIACJGKEAYKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13(2)16-7-9-17(10-8-16)18(21)20-12-15-5-3-14(11-19)4-6-15/h3-10,13H,12H2,1-2H3,(H,20,21).
What are the key properties of N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide?
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide is sourced from PubChem (CID 46591553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).