N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide

C17H15N3O — CID 103998461

IUPACN-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C17H15N3O/c18-8-12-1-3-13(4-2-12)9-20-17(21)14-5-6-15-10-19-11-16(15)7-14/h1-7,19H,9-11H2,(H,20,21)
InChIKeyVGLDLYKRWNVPQJ-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.09
Rot. Bonds3

About N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide

N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide (PubChem CID 103998461) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
PubChem CID103998461
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC NameN-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
SMILESN#Cc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C17H15N3O/c18-8-12-1-3-13(4-2-12)9-20-17(21)14-5-6-15-10-19-11-16(15)7-14/h1-7,19H,9-11H2,(H,20,21)
InChIKeyVGLDLYKRWNVPQJ-UHFFFAOYSA-N
XLogP2.09
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[(4-cyanophenyl)methyl]benzamide
CID 54937872
N-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997880
N-[(4-ethylsulfanylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide;propane
CID 145315152
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-hydroxy-4-methylbenzamide
CID 105357527
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
4-(2-cyanoacetyl)-N-[(4-cyanophenyl)methyl]benzamide
CID 170943860
3-amino-N-[(4-cyanophenyl)methyl]-4-methoxybenzamide
CID 61102737
N-(2-bromo-4-cyanophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998397
4-bromo-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-methylbenzamide
CID 105357575
N-[(6-methoxy-3-pyridinyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103998680
3,5-dichloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)benzamide
CID 105062320
N-[(4-cyanophenyl)methyl]-4-hydrazinylbenzamide
CID 62269661

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide (CID 103998461) is N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide is N#Cc1ccc(CNC(=O)c2ccc3c(c2)CNC3)cc1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
The InChIKey is VGLDLYKRWNVPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-8-12-1-3-13(4-2-12)9-20-17(21)14-5-6-15-10-19-11-16(15)7-14/h1-7,19H,9-11H2,(H,20,21).
What are the key properties of N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide?
N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide has a molecular weight of 277.33 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2,3-dihydro-1H-isoindole-5-carboxamide is sourced from PubChem (CID 103998461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).