2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide

C27H44ClN3O4 — CID 67192020

About 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide

2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide (PubChem CID 67192020) has the molecular formula C27H44ClN3O4 and a molecular weight of 510.12 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide
• PubChem CID: 67192020
• Molecular Formula: C27H44ClN3O4
• Molecular Weight: 510.12 g/mol
• Exact Mass: 509.30
• IUPAC Name: 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C27H44ClN3O4/c1-29-19-24(17-21-9-4-3-5-10-21)30-26(32)31-14-16-35-25(20-31)27(33,13-6-7-15-34-2)22-11-8-12-23(28)18-22/h8,11-12,18,21,24-25,29,33H,3-7,9-10,13-17,19-20H2,1-2H3,(H,30,32)
• InChIKey: BXYNZAASFMYLEJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 83.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.12
LogP ≤ 5	4.31
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 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?

The IUPAC name of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide (CID 67192020) is 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCOC(C(O)(CCCCOC)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?

The InChIKey is BXYNZAASFMYLEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44ClN3O4/c1-29-19-24(17-21-9-4-3-5-10-21)30-26(32)31-14-16-35-25(20-31)27(33,13-6-7-15-34-2)22-11-8-12-23(28)18-22/h8,11-12,18,21,24-25,29,33H,3-7,9-10,13-17,19-20H2,1-2H3,(H,30,32).

What are the key properties of 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide?

2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide has a molecular weight of 510.12 g/mol, XLogP of 4.31, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 67192020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).