N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide

C25H21ClN2O — CID 174692750

IUPACN-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C25H21ClN2O/c26-22-11-7-18(8-12-22)13-15-28-25(29)21-9-5-19(6-10-21)17-24-23-4-2-1-3-20(23)14-16-27-24/h1-12,14,16H,13,15,17H2,(H,28,29)
InChIKeyYTKOQXAKMBXXLF-UHFFFAOYSA-N
MW400.91 g/mol
LogP5.45
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide

N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide (PubChem CID 174692750) has the molecular formula C25H21ClN2O and a molecular weight of 400.91 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
PubChem CID174692750
Molecular FormulaC25H21ClN2O
Molecular Weight400.91 g/mol
Exact Mass400.13
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccc(Cc2nccc3ccccc23)cc1
InChIInChI=1S/C25H21ClN2O/c26-22-11-7-18(8-12-22)13-15-28-25(29)21-9-5-19(6-10-21)17-24-23-4-2-1-3-20(23)14-16-27-24/h1-12,14,16H,13,15,17H2,(H,28,29)
InChIKeyYTKOQXAKMBXXLF-UHFFFAOYSA-N
XLogP5.45
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenyl]methyl]isoquinolin-4-yl]butanoic acid
CID 56592491
3-[4-(isoquinolin-1-ylmethyl)phenyl]propanamide
CID 59715719
2-chloro-N-[2-(4-chlorophenyl)ethyl]pyridine-3-carboxamide
CID 26711708
N-[2-(4-chlorophenyl)ethyl]-4-fluorobenzamide
CID 737426
N-[2-(4-fluorophenyl)ethyl]isoquinoline-1-carboxamide
CID 52786806
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
N-[2-(4-chlorophenyl)ethyl]-4-pyrrol-1-ylbenzamide
CID 9403209
methyl 2-[1-[[4-[2-(4-chlorophenyl)ethylcarbamoyl]-3-methylphenyl]methyl]isoquinolin-4-yl]acetate
CID 123398488
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
6-[2-(4-chlorophenyl)ethylamino]-N-(2-phenylethyl)pyridine-3-carboxamide
CID 109158292
2-[1-[4-[2-(4-chlorophenyl)ethylcarbamoyl]phenoxy]isoquinolin-4-yl]acetic acid
CID 46701944
N-[2-(4-chlorophenyl)ethyl]-6-(pyridin-2-ylmethylamino)pyridine-3-carboxamide
CID 109157669

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide (CID 174692750) is N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccc(Cc2nccc3ccccc23)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide?
The InChIKey is YTKOQXAKMBXXLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O/c26-22-11-7-18(8-12-22)13-15-28-25(29)21-9-5-19(6-10-21)17-24-23-4-2-1-3-20(23)14-16-27-24/h1-12,14,16H,13,15,17H2,(H,28,29).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide?
N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide has a molecular weight of 400.91 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-(isoquinolin-1-ylmethyl)benzamide is sourced from PubChem (CID 174692750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).