N-(1-adamantyl)-4-(cyanomethyl)benzamide

C19H22N2O — CID 82178839

IUPACN-(1-adamantyl)-4-(cyanomethyl)benzamide
SMILESN#CCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H22N2O/c20-6-5-13-1-3-17(4-2-13)18(22)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5,7-12H2,(H,21,22)
InChIKeyUJWPMNIILATQKK-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.45
Rot. Bonds3

About N-(1-adamantyl)-4-(cyanomethyl)benzamide

N-(1-adamantyl)-4-(cyanomethyl)benzamide (PubChem CID 82178839) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is N-(1-adamantyl)-4-(cyanomethyl)benzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-4-(cyanomethyl)benzamide
PubChem CID82178839
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC NameN-(1-adamantyl)-4-(cyanomethyl)benzamide
SMILESN#CCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H22N2O/c20-6-5-13-1-3-17(4-2-13)18(22)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5,7-12H2,(H,21,22)
InChIKeyUJWPMNIILATQKK-UHFFFAOYSA-N
XLogP3.45
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-adamantyl)-4-(aminomethyl)benzamide;hydrochloride
CID 119261555
N-(1-adamantyl)-4-chlorobenzamide
CID 2848134
N-(1-adamantyl)-4-sulfanylbenzamide
CID 107019898
N-(1-adamantyl)-4-(piperidin-1-ylmethyl)benzamide
CID 41455586
4-acetamido-N-(1-adamantyl)benzamide
CID 7732501
4-(1-bicyclo[1.1.1]pentanylcarbamoyl)benzoic acid
CID 178070536
4-(cyanomethyl)-N-ethylbenzamide
CID 82178780
N-[4-(cyanomethyl)phenyl]-4-(1,3-dithian-2-yl)benzamide
CID 9261082
N-[(2S)-1-[4-(cyanomethyl)anilino]-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 9260626
2-[[4-(cyanomethyl)benzoyl]amino]-2-methylcyclohexane-1-carboxylic acid
CID 120546510
N-(1-adamantylcarbamoyl)-4-aminobenzamide
CID 108896053
2-[4-(8-thiabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171946365

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-4-(cyanomethyl)benzamide?
The IUPAC name of N-(1-adamantyl)-4-(cyanomethyl)benzamide (CID 82178839) is N-(1-adamantyl)-4-(cyanomethyl)benzamide.
What is the SMILES notation for N-(1-adamantyl)-4-(cyanomethyl)benzamide?
The canonical SMILES for N-(1-adamantyl)-4-(cyanomethyl)benzamide is N#CCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantyl)-4-(cyanomethyl)benzamide?
The InChIKey is UJWPMNIILATQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c20-6-5-13-1-3-17(4-2-13)18(22)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h1-4,14-16H,5,7-12H2,(H,21,22).
What are the key properties of N-(1-adamantyl)-4-(cyanomethyl)benzamide?
N-(1-adamantyl)-4-(cyanomethyl)benzamide has a molecular weight of 294.40 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-4-(cyanomethyl)benzamide is sourced from PubChem (CID 82178839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).