4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide

C20H23ClN2O — CID 110442787

IUPAC4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O/c21-19-9-7-17(8-10-19)20(24)22-12-3-4-13-23-14-11-16-5-1-2-6-18(16)15-23/h1-2,5-10H,3-4,11-15H2,(H,22,24)
InChIKeyAKNMLBKWSRVNOQ-UHFFFAOYSA-N
MW342.87 g/mol
LogP3.91
Rot. Bonds6

About 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide

4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide (PubChem CID 110442787) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
PubChem CID110442787
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
SMILESO=C(NCCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIInChI=1S/C20H23ClN2O/c21-19-9-7-17(8-10-19)20(24)22-12-3-4-13-23-14-11-16-5-1-2-6-18(16)15-23/h1-2,5-10H,3-4,11-15H2,(H,22,24)
InChIKeyAKNMLBKWSRVNOQ-UHFFFAOYSA-N
XLogP3.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide
CID 71271945
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methoxybenzamide
CID 39614213
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 55611520
4-chloro-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-fluorobenzamide
CID 37099417
4-cyano-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]benzamide
CID 38552982
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-iodobenzamide
CID 37095031
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-fluoro-4-methoxybenzamide
CID 37096433
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-[(R)-methylsulfinyl]benzamide
CID 37495319
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-4-methyl-3-methylsulfonylbenzamide
CID 51117630
4-chloro-N-[8-[(4-chlorobenzoyl)amino]octyl]benzamide
CID 3606775
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]furan-2-carboxamide
CID 39614119
2-amino-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]acetamide
CID 112708220

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide (CID 110442787) is 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide is O=C(NCCCCN1CCc2ccccc2C1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
The InChIKey is AKNMLBKWSRVNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c21-19-9-7-17(8-10-19)20(24)22-12-3-4-13-23-14-11-16-5-1-2-6-18(16)15-23/h1-2,5-10H,3-4,11-15H2,(H,22,24).
What are the key properties of 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide?
4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide has a molecular weight of 342.87 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]benzamide is sourced from PubChem (CID 110442787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).