N-benzyl-3-(cyanomethyl)-N-ethylbenzamide

C18H18N2O — CID 78884014

IUPACN-benzyl-3-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H18N2O/c1-2-20(14-16-7-4-3-5-8-16)18(21)17-10-6-9-15(13-17)11-12-19/h3-10,13H,2,11,14H2,1H3
InChIKeyCTJAXFQRTRWIKF-UHFFFAOYSA-N
MW278.36 g/mol
LogP3.41
Rot. Bonds5

About N-benzyl-3-(cyanomethyl)-N-ethylbenzamide

N-benzyl-3-(cyanomethyl)-N-ethylbenzamide (PubChem CID 78884014) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is N-benzyl-3-(cyanomethyl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-benzyl-3-(cyanomethyl)-N-ethylbenzamide
PubChem CID78884014
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC NameN-benzyl-3-(cyanomethyl)-N-ethylbenzamide
SMILESCCN(Cc1ccccc1)C(=O)c1cccc(CC#N)c1
InChIInChI=1S/C18H18N2O/c1-2-20(14-16-7-4-3-5-8-16)18(21)17-10-6-9-15(13-17)11-12-19/h3-10,13H,2,11,14H2,1H3
InChIKeyCTJAXFQRTRWIKF-UHFFFAOYSA-N
XLogP3.41
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[benzyl(ethyl)carbamoyl]benzoic acid
CID 43452784
3-N-benzyl-1-N-(2-cyanophenyl)-3-N-ethylbenzene-1,3-dicarboxamide
CID 109054951
N-benzyl-2-cyano-N-ethylacetamide
CID 28983811
3-N-benzyl-3-N-ethyl-1-N-propylbenzene-1,3-dicarboxamide
CID 109050312
4-(cyanomethyl)-N,N-diethylbenzamide
CID 82179217
N-benzyl-N-ethyl-3-(propanoylamino)benzamide
CID 17309573
N-benzyl-N-ethyl-3-(methylsulfamoyl)benzamide
CID 100623214
N-benzyl-N-(2-cyanoethyl)-3-ethoxybenzamide
CID 43911736
N,N-dibenzyl-3-(methoxymethyl)benzamide
CID 55436683
3-(cyanomethyl)-N-[2-(diethylamino)ethyl]benzamide
CID 82179015
N-benzyl-3-[(2-chlorophenyl)methoxy]-N-ethylbenzamide
CID 100750102

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(cyanomethyl)-N-ethylbenzamide?
The IUPAC name of N-benzyl-3-(cyanomethyl)-N-ethylbenzamide (CID 78884014) is N-benzyl-3-(cyanomethyl)-N-ethylbenzamide.
What is the SMILES notation for N-benzyl-3-(cyanomethyl)-N-ethylbenzamide?
The canonical SMILES for N-benzyl-3-(cyanomethyl)-N-ethylbenzamide is CCN(Cc1ccccc1)C(=O)c1cccc(CC#N)c1.
What is the InChIKey of N-benzyl-3-(cyanomethyl)-N-ethylbenzamide?
The InChIKey is CTJAXFQRTRWIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-2-20(14-16-7-4-3-5-8-16)18(21)17-10-6-9-15(13-17)11-12-19/h3-10,13H,2,11,14H2,1H3.
What are the key properties of N-benzyl-3-(cyanomethyl)-N-ethylbenzamide?
N-benzyl-3-(cyanomethyl)-N-ethylbenzamide has a molecular weight of 278.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(cyanomethyl)-N-ethylbenzamide is sourced from PubChem (CID 78884014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).