1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide

C28H36Cl2N2O2 — CID 133194312

About 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide

1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide (PubChem CID 133194312) has the molecular formula C28H36Cl2N2O2 and a molecular weight of 503.51 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 133194312
• Molecular Formula: C28H36Cl2N2O2
• Molecular Weight: 503.51 g/mol
• Exact Mass: 502.22
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
• SMILES: CC1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1
• InChI: InChI=1S/C28H36Cl2N2O2/c1-21-8-3-6-17-32(21)18-7-19-34-24-12-10-23(11-13-24)31-27(33)28(15-4-2-5-16-28)25-14-9-22(29)20-26(25)30/h9-14,20-21H,2-8,15-19H2,1H3,(H,31,33)
• InChIKey: HUPOJHOCJHWBDB-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide (CID 133194312) is 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide is CC1CCCCN1CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCCCC2)cc1.

What is the InChIKey of 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide?

The InChIKey is HUPOJHOCJHWBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Cl2N2O2/c1-21-8-3-6-17-32(21)18-7-19-34-24-12-10-23(11-13-24)31-27(33)28(15-4-2-5-16-28)25-14-9-22(29)20-26(25)30/h9-14,20-21H,2-8,15-19H2,1H3,(H,31,33).

What are the key properties of 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide?

1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 133194312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).