N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide

C33H40ClN3O3 — CID 76641073

About N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide (PubChem CID 76641073) has the molecular formula C33H40ClN3O3 and a molecular weight of 562.15 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
• PubChem CID: 76641073
• Molecular Formula: C33H40ClN3O3
• Molecular Weight: 562.15 g/mol
• Exact Mass: 561.28
• IUPAC Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC=O)C2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1
• InChI: InChI=1S/C33H40ClN3O3/c1-3-24-8-4-9-27(20-24)31-29(11-5-12-30(31)34)33(40,17-7-18-36-23-38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-2/h4-5,8-9,11-16,20,23,28,35,40H,3,6-7,10,17-19,21-22H2,1-2H3,(H,36,38)
• InChIKey: XUQPEZMAOJYNNF-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.15
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?

The IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide (CID 76641073) is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide.

What is the SMILES notation for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?

The canonical SMILES for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC=O)C2CCCN(C(=O)c3ccc(CNC)cc3)C2)c1.

What is the InChIKey of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?

The InChIKey is XUQPEZMAOJYNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O3/c1-3-24-8-4-9-27(20-24)31-29(11-5-12-30(31)34)33(40,17-7-18-36-23-38)28-10-6-19-37(22-28)32(39)26-15-13-25(14-16-26)21-35-2/h4-5,8-9,11-16,20,23,28,35,40H,3,6-7,10,17-19,21-22H2,1-2H3,(H,36,38).

What are the key properties of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide?

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide has a molecular weight of 562.15 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[1-[4-(methylaminomethyl)benzoyl]piperidin-3-yl]butyl]formamide is sourced from PubChem (CID 76641073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).