N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide

C27H29ClN2O2 — CID 23544301

About N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide

N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide (PubChem CID 23544301) has the molecular formula C27H29ClN2O2 and a molecular weight of 448.99 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
• PubChem CID: 23544301
• Molecular Formula: C27H29ClN2O2
• Molecular Weight: 448.99 g/mol
• Exact Mass: 448.19
• IUPAC Name: N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide
• SMILES: O=C(NCCCCc1cccc(Cl)c1)c1ccccc1CN1CCc2cc(O)ccc2C1
• InChI: InChI=1S/C27H29ClN2O2/c28-24-9-5-7-20(16-24)6-3-4-14-29-27(32)26-10-2-1-8-23(26)19-30-15-13-21-17-25(31)12-11-22(21)18-30/h1-2,5,7-12,16-17,31H,3-4,6,13-15,18-19H2,(H,29,32)
• InChIKey: VSMASMSSMQFDIB-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 52.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.99
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide?

The IUPAC name of N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide (CID 23544301) is N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide.

What is the SMILES notation for N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide?

The canonical SMILES for N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide is O=C(NCCCCc1cccc(Cl)c1)c1ccccc1CN1CCc2cc(O)ccc2C1.

What is the InChIKey of N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide?

The InChIKey is VSMASMSSMQFDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O2/c28-24-9-5-7-20(16-24)6-3-4-14-29-27(32)26-10-2-1-8-23(26)19-30-15-13-21-17-25(31)12-11-22(21)18-30/h1-2,5,7-12,16-17,31H,3-4,6,13-15,18-19H2,(H,29,32).

What are the key properties of N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide?

N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide has a molecular weight of 448.99 g/mol, XLogP of 5.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chlorophenyl)butyl]-2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzamide is sourced from PubChem (CID 23544301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).