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

C34H40ClN3O4 — CID 44525610

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

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide (PubChem CID 44525610) has the molecular formula C34H40ClN3O4 and a molecular weight of 590.16 g/mol. Its IUPAC name is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide
• PubChem CID: 44525610
• Molecular Formula: C34H40ClN3O4
• Molecular Weight: 590.16 g/mol
• Exact Mass: 589.27
• IUPAC Name: N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide
• SMILES: NC(=O)COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(O)c3)CC2)ccc2c1CCCC2
• InChI: InChI=1S/C34H40ClN3O4/c35-27-11-7-24(8-12-27)28-13-10-26(21-31(28)39)34(41)37-17-3-4-18-38-19-15-25(16-20-38)30-14-9-23-5-1-2-6-29(23)33(30)42-22-32(36)40/h7-14,21,25,39H,1-6,15-20,22H2,(H2,36,40)(H,37,41)
• InChIKey: MSZLSBFWMWNNOT-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 104.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.16
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
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 N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide?

The IUPAC name of N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide (CID 44525610) is N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide.

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

The canonical SMILES for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide is NC(=O)COc1c(C2CCN(CCCCNC(=O)c3ccc(-c4ccc(Cl)cc4)c(O)c3)CC2)ccc2c1CCCC2.

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

The InChIKey is MSZLSBFWMWNNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClN3O4/c35-27-11-7-24(8-12-27)28-13-10-26(21-31(28)39)34(41)37-17-3-4-18-38-19-15-25(16-20-38)30-14-9-23-5-1-2-6-29(23)33(30)42-22-32(36)40/h7-14,21,25,39H,1-6,15-20,22H2,(H2,36,40)(H,37,41).

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

N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide has a molecular weight of 590.16 g/mol, XLogP of 5.85, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]butyl]-4-(4-chlorophenyl)-3-hydroxybenzamide is sourced from PubChem (CID 44525610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).