4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

C37H48ClN3O3 — CID 44527164

About 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide

4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44527164) has the molecular formula C37H48ClN3O3 and a molecular weight of 618.26 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
• PubChem CID: 44527164
• Molecular Formula: C37H48ClN3O3
• Molecular Weight: 618.26 g/mol
• Exact Mass: 617.34
• IUPAC Name: 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
• SMILES: COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(OCCN(C)C)c3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C37H48ClN3O3/c1-40(2)24-25-44-35-26-30(13-16-32(35)28-10-14-31(38)15-11-28)37(42)39-20-6-7-21-41-22-18-29(19-23-41)34-17-12-27-8-4-5-9-33(27)36(34)43-3/h10-17,26,29H,4-9,18-25H2,1-3H3,(H,39,42)
• InChIKey: FJEBHPNXULERFX-UHFFFAOYSA-N
• XLogP: 7.22
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.26
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The IUPAC name of 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44527164) is 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

What is the SMILES notation for 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The canonical SMILES for 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(OCCN(C)C)c3)CC2)ccc2c1CCCC2.

What is the InChIKey of 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The InChIKey is FJEBHPNXULERFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48ClN3O3/c1-40(2)24-25-44-35-26-30(13-16-32(35)28-10-14-31(38)15-11-28)37(42)39-20-6-7-21-41-22-18-29(19-23-41)34-17-12-27-8-4-5-9-33(27)36(34)43-3/h10-17,26,29H,4-9,18-25H2,1-3H3,(H,39,42).

What are the key properties of 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 618.26 g/mol, XLogP of 7.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-3-[2-(dimethylamino)ethoxy]-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44527164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).