N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide

C29H26N2O — CID 101119237

IUPACN-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide
SMILESCc1ccc(-c2ccc3c(c2)CN(c2ccc(C(=O)NCc4ccccc4)cc2)C3)cc1
InChIInChI=1S/C29H26N2O/c1-21-7-9-23(10-8-21)25-11-12-26-19-31(20-27(26)17-25)28-15-13-24(14-16-28)29(32)30-18-22-5-3-2-4-6-22/h2-17H,18-20H2,1H3,(H,30,32)
InChIKeyXBANESKQOPEHOP-UHFFFAOYSA-N
MW418.54 g/mol
LogP6.11
Rot. Bonds5

About N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide

N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide (PubChem CID 101119237) has the molecular formula C29H26N2O and a molecular weight of 418.54 g/mol. Its IUPAC name is N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide
PubChem CID101119237
Molecular FormulaC29H26N2O
Molecular Weight418.54 g/mol
Exact Mass418.20
IUPAC NameN-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide
SMILESCc1ccc(-c2ccc3c(c2)CN(c2ccc(C(=O)NCc4ccccc4)cc2)C3)cc1
InChIInChI=1S/C29H26N2O/c1-21-7-9-23(10-8-21)25-11-12-26-19-31(20-27(26)17-25)28-15-13-24(14-16-28)29(32)30-18-22-5-3-2-4-6-22/h2-17H,18-20H2,1H3,(H,30,32)
InChIKeyXBANESKQOPEHOP-UHFFFAOYSA-N
XLogP6.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
4-(1,3-dihydroisoindol-2-yl)-N-[(3,5-dimethoxyphenyl)methyl]benzamide
CID 141337108
N-benzyl-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]benzamide
CID 83288344
N-[(4-methylphenyl)methyl]-4-(2-phenyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20886155
N-benzyl-4-[[5-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]methyl]benzamide
CID 11268773
N-benzyl-2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxamide
CID 19132955
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84571049
4-[5-acetamido-3-methyl-4-(4-methylphenyl)pyrazol-1-yl]-N-benzylbenzamide
CID 46334888
N-[(4-methylphenyl)methyl]-2-(4-phenylpiperazin-1-yl)pyridine-4-carboxamide
CID 109169913
N-[[3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]phenyl]methyl]benzamide
CID 23108907
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide?
The IUPAC name of N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide (CID 101119237) is N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide.
What is the SMILES notation for N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide?
The canonical SMILES for N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide is Cc1ccc(-c2ccc3c(c2)CN(c2ccc(C(=O)NCc4ccccc4)cc2)C3)cc1.
What is the InChIKey of N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide?
The InChIKey is XBANESKQOPEHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O/c1-21-7-9-23(10-8-21)25-11-12-26-19-31(20-27(26)17-25)28-15-13-24(14-16-28)29(32)30-18-22-5-3-2-4-6-22/h2-17H,18-20H2,1H3,(H,30,32).
What are the key properties of N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide?
N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide has a molecular weight of 418.54 g/mol, XLogP of 6.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[5-(4-methylphenyl)-1,3-dihydroisoindol-2-yl]benzamide is sourced from PubChem (CID 101119237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).