N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide

C18H18N2O — CID 39858837

IUPACN-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H18N2O/c1-13-5-4-6-17(14(13)2)18(21)20(3)12-16-9-7-15(11-19)8-10-16/h4-10H,12H2,1-3H3
InChIKeyYYSFLEDSUMMKLS-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.45
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide

N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide (PubChem CID 39858837) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
PubChem CID39858837
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide
SMILESCc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1C
InChIInChI=1S/C18H18N2O/c1-13-5-4-6-17(14(13)2)18(21)20(3)12-16-9-7-15(11-19)8-10-16/h4-10H,12H2,1-3H3
InChIKeyYYSFLEDSUMMKLS-UHFFFAOYSA-N
XLogP3.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N-[(4-cyanophenyl)methyl]-N,3-dimethylbenzamide
CID 103853128
N-[(4-cyanophenyl)methyl]-N-methylnaphthalene-1-carboxamide
CID 39858954
2-bromo-N-[(4-cyanophenyl)methyl]-N-methylpyridine-3-carboxamide
CID 103754344
N-[[4-(cyclopropylcarbamoyl)phenyl]methyl]-N,2,3-trimethylbenzamide
CID 38398694
2,4-dibromo-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 103882406
N-(4-cyanophenyl)-2,3-dimethylbenzamide
CID 24705905
2-fluoro-N-[(4-fluorophenyl)methyl]-N,3-dimethylbenzamide
CID 80718972
5-amino-2-chloro-N-[(4-cyanophenyl)methyl]-N-methylbenzamide
CID 61107084
3-bromo-N-[(4-cyanophenyl)methyl]-N,4-dimethylbenzamide
CID 79459673
N-[1-[(4-cyanophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 134054747
N-[[4-(aminomethyl)phenyl]methyl]-2-fluoro-N,3-dimethylbenzamide
CID 81479696
2-amino-N,3-dimethyl-N-[(4-methylphenyl)methyl]benzamide
CID 28798437

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide (CID 39858837) is N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide is Cc1cccc(C(=O)N(C)Cc2ccc(C#N)cc2)c1C.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide?
The InChIKey is YYSFLEDSUMMKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-5-4-6-17(14(13)2)18(21)20(3)12-16-9-7-15(11-19)8-10-16/h4-10H,12H2,1-3H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide?
N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N,2,3-trimethylbenzamide is sourced from PubChem (CID 39858837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).