[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

C39H50ClN3O4 — CID 68516030

About [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid

[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (PubChem CID 68516030) has the molecular formula C39H50ClN3O4 and a molecular weight of 660.30 g/mol. Its IUPAC name is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• PubChem CID: 68516030
• Molecular Formula: C39H50ClN3O4
• Molecular Weight: 660.30 g/mol
• Exact Mass: 659.35
• IUPAC Name: [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCC4CCCCC4)cc3)C2)c1
• InChI: InChI=1S/C39H50ClN3O4/c1-2-28-12-6-13-32(24-28)36-34(15-7-16-35(36)40)39(47,21-9-22-42-38(45)46)33-14-8-23-43(27-33)37(44)31-19-17-30(18-20-31)26-41-25-29-10-4-3-5-11-29/h6-7,12-13,15-20,24,29,33,41-42,47H,2-5,8-11,14,21-23,25-27H2,1H3,(H,45,46)
• InChIKey: ILQJZPXKYIADBK-UHFFFAOYSA-N
• XLogP: 8.03
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.30
LogP ≤ 5	8.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The IUPAC name of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid (CID 68516030) is [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid.

What is the SMILES notation for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The canonical SMILES for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)O)C2CCCN(C(=O)c3ccc(CNCC4CCCCC4)cc3)C2)c1.

What is the InChIKey of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

The InChIKey is ILQJZPXKYIADBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50ClN3O4/c1-2-28-12-6-13-32(24-28)36-34(15-7-16-35(36)40)39(47,21-9-22-42-38(45)46)33-14-8-23-43(27-33)37(44)31-19-17-30(18-20-31)26-41-25-29-10-4-3-5-11-29/h6-7,12-13,15-20,24,29,33,41-42,47H,2-5,8-11,14,21-23,25-27H2,1H3,(H,45,46).

What are the key properties of [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid?

[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid has a molecular weight of 660.30 g/mol, XLogP of 8.03, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[1-[4-[(cyclohexylmethylamino)methyl]benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid is sourced from PubChem (CID 68516030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).