methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C28H43ClN4O4 — CID 68714135

About methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 68714135) has the molecular formula C28H43ClN4O4 and a molecular weight of 535.13 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 68714135
• Molecular Formula: C28H43ClN4O4
• Molecular Weight: 535.13 g/mol
• Exact Mass: 534.30
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: COC(=O)NCCOC(c1cccc(Cl)c1)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1
• InChI: InChI=1S/C28H43ClN4O4/c1-36-28(35)31-14-16-37-26(21-9-5-11-23(29)17-21)22-10-6-15-33(19-22)27(34)32-25-18-30-13-12-24(25)20-7-3-2-4-8-20/h5,9,11,17,20,22,24-26,30H,2-4,6-8,10,12-16,18-19H2,1H3,(H,31,35)(H,32,34)
• InChIKey: GHOYPWNDZYIDLY-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.13
LogP ≤ 5	4.73
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-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 68714135) is methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCOC(c1cccc(Cl)c1)C1CCCN(C(=O)NC2CNCCC2C2CCCCC2)C1.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is GHOYPWNDZYIDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43ClN4O4/c1-36-28(35)31-14-16-37-26(21-9-5-11-23(29)17-21)22-10-6-15-33(19-22)27(34)32-25-18-30-13-12-24(25)20-7-3-2-4-8-20/h5,9,11,17,20,22,24-26,30H,2-4,6-8,10,12-16,18-19H2,1H3,(H,31,35)(H,32,34).

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 535.13 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(3-chlorophenyl)-[1-[(4-cyclohexylpiperidin-3-yl)carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 68714135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).