3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide

C24H20N2O — CID 18007716

IUPAC3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(CCc2cncc3ccccc23)c1
InChIInChI=1S/C24H20N2O/c27-24(26-22-10-2-1-3-11-22)19-9-6-7-18(15-19)13-14-21-17-25-16-20-8-4-5-12-23(20)21/h1-12,15-17H,13-14H2,(H,26,27)
InChIKeyKBHULJFIYBFCRL-UHFFFAOYSA-N
MW352.44 g/mol
LogP5.27
Rot. Bonds5

About 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide

3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide (PubChem CID 18007716) has the molecular formula C24H20N2O and a molecular weight of 352.44 g/mol. Its IUPAC name is 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide.

Molecular Properties

Compound Name3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide
PubChem CID18007716
Molecular FormulaC24H20N2O
Molecular Weight352.44 g/mol
Exact Mass352.16
IUPAC Name3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide
SMILESO=C(Nc1ccccc1)c1cccc(CCc2cncc3ccccc23)c1
InChIInChI=1S/C24H20N2O/c27-24(26-22-10-2-1-3-11-22)19-9-6-7-18(15-19)13-14-21-17-25-16-20-8-4-5-12-23(20)21/h1-12,15-17H,13-14H2,(H,26,27)
InChIKeyKBHULJFIYBFCRL-UHFFFAOYSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.44
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-imidazo[1,2-a]pyrazin-5-ylethyl)-N-phenylbenzamide
CID 143465179
N-phenyl-3-(sulfanylmethyl)benzamide
CID 18007783
N-phenyl-3-(2-phenylacetyl)benzamide
CID 162068879
N-[3-[[(2-phenylacetyl)amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926276
N-[[3-(phenylcarbamoyl)phenyl]methyl]-1H-indazole-7-carboxamide
CID 47036742
N-[3-(2-hydroxyethyl)phenyl]benzamide
CID 139896443
N-(3-isoquinolin-4-ylphenyl)-5-phenylpyridine-3-carboxamide
CID 141273596
3-[[3-(4-ethylphenyl)propanoylamino]methyl]-N-phenylbenzamide
CID 46466164
N-[3-(2-phenylethyl)phenyl]-4-[4-[[3-(2-phenylethyl)phenyl]carbamoyl]phenyl]benzamide
CID 155202146
N-(4-fluorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]benzamide
CID 26158889
5-N-(3-acetylphenyl)-3-N-benzylpyridine-3,5-dicarboxamide
CID 109105062
N-[3-(benzamidomethyl)phenyl]pyridine-4-carboxamide
CID 166187411

Frequently Asked Questions

What is the IUPAC name of 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide?
The IUPAC name of 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide (CID 18007716) is 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide.
What is the SMILES notation for 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide?
The canonical SMILES for 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide is O=C(Nc1ccccc1)c1cccc(CCc2cncc3ccccc23)c1.
What is the InChIKey of 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide?
The InChIKey is KBHULJFIYBFCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O/c27-24(26-22-10-2-1-3-11-22)19-9-6-7-18(15-19)13-14-21-17-25-16-20-8-4-5-12-23(20)21/h1-12,15-17H,13-14H2,(H,26,27).
What are the key properties of 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide?
3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide has a molecular weight of 352.44 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-isoquinolin-4-ylethyl)-N-phenylbenzamide is sourced from PubChem (CID 18007716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).