methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate

C38H50ClN3O4 — CID 25098435

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

methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate (PubChem CID 25098435) has the molecular formula C38H50ClN3O4 and a molecular weight of 648.29 g/mol. Its IUPAC name is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate
• PubChem CID: 25098435
• Molecular Formula: C38H50ClN3O4
• Molecular Weight: 648.29 g/mol
• Exact Mass: 647.35
• IUPAC Name: methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3CC(C)C)C2)c1
• InChI: InChI=1S/C38H50ClN3O4/c1-6-27-11-7-12-29(22-27)35-33(14-8-15-34(35)39)38(45,18-10-19-41-37(44)46-5)31-13-9-20-42(25-31)36(43)32-17-16-28(24-40-4)23-30(32)21-26(2)3/h7-8,11-12,14-17,22-23,26,31,40,45H,6,9-10,13,18-21,24-25H2,1-5H3,(H,41,44)/t31-,38?/m1/s1
• InChIKey: RIMSQMJBUQKRGU-LERZKORDSA-N
• XLogP: 7.36
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.29
LogP ≤ 5	7.36
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 methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate?

The IUPAC name of methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate (CID 25098435) is methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate.

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

The canonical SMILES for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)c3ccc(CNC)cc3CC(C)C)C2)c1.

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

The InChIKey is RIMSQMJBUQKRGU-LERZKORDSA-N. The full InChI is InChI=1S/C38H50ClN3O4/c1-6-27-11-7-12-29(22-27)35-33(14-8-15-34(35)39)38(45,18-10-19-41-37(44)46-5)31-13-9-20-42(25-31)36(43)32-17-16-28(24-40-4)23-30(32)21-26(2)3/h7-8,11-12,14-17,22-23,26,31,40,45H,6,9-10,13,18-21,24-25H2,1-5H3,(H,41,44)/t31-,38?/m1/s1.

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

methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate has a molecular weight of 648.29 g/mol, XLogP of 7.36, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-1-[4-(methylaminomethyl)-2-(2-methylpropyl)benzoyl]piperidin-3-yl]butyl]carbamate is sourced from PubChem (CID 25098435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).