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

C35H42ClN3O4 — CID 44527166

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

3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (PubChem CID 44527166) has the molecular formula C35H42ClN3O4 and a molecular weight of 604.19 g/mol. Its IUPAC name is 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide
• PubChem CID: 44527166
• Molecular Formula: C35H42ClN3O4
• Molecular Weight: 604.19 g/mol
• Exact Mass: 603.29
• IUPAC Name: 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-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(OCC(N)=O)c3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C35H42ClN3O4/c1-42-34-30-7-3-2-6-24(30)10-15-31(34)26-16-20-39(21-17-26)19-5-4-18-38-35(41)27-11-14-29(25-8-12-28(36)13-9-25)32(22-27)43-23-33(37)40/h8-15,22,26H,2-7,16-21,23H2,1H3,(H2,37,40)(H,38,41)
• InChIKey: IJHJHCWMELZLRQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.19
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
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 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide?

The IUPAC name of 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide (CID 44527166) is 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide.

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

The canonical SMILES for 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-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(OCC(N)=O)c3)CC2)ccc2c1CCCC2.

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

The InChIKey is IJHJHCWMELZLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42ClN3O4/c1-42-34-30-7-3-2-6-24(30)10-15-31(34)26-16-20-39(21-17-26)19-5-4-18-38-35(41)27-11-14-29(25-8-12-28(36)13-9-25)32(22-27)43-23-33(37)40/h8-15,22,26H,2-7,16-21,23H2,1H3,(H2,37,40)(H,38,41).

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

3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide has a molecular weight of 604.19 g/mol, XLogP of 6.15, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-amino-2-oxoethoxy)-4-(4-chlorophenyl)-N-[4-[4-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)piperidin-1-yl]butyl]benzamide is sourced from PubChem (CID 44527166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).