methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

C26H43ClN4O4 — CID 72529638

About methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 72529638) has the molecular formula C26H43ClN4O4 and a molecular weight of 511.11 g/mol. Its IUPAC name is methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• PubChem CID: 72529638
• Molecular Formula: C26H43ClN4O4
• Molecular Weight: 511.11 g/mol
• Exact Mass: 510.30
• IUPAC Name: methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
• SMILES: CNCC(CCC(C)(C)C)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C26H43ClN4O4/c1-26(2,3)12-11-22(17-28-4)30-24(32)31-14-7-9-20(18-31)23(19-8-6-10-21(27)16-19)35-15-13-29-25(33)34-5/h6,8,10,16,20,22-23,28H,7,9,11-15,17-18H2,1-5H3,(H,29,33)(H,30,32)
• InChIKey: CBIFCLPKKYNHJF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.11
LogP ≤ 5	4.59
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-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The IUPAC name of methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate (CID 72529638) is methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The canonical SMILES for methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is CNCC(CCC(C)(C)C)NC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1.

What is the InChIKey of methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

The InChIKey is CBIFCLPKKYNHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43ClN4O4/c1-26(2,3)12-11-22(17-28-4)30-24(32)31-14-7-9-20(18-31)23(19-8-6-10-21(27)16-19)35-15-13-29-25(33)34-5/h6,8,10,16,20,22-23,28H,7,9,11-15,17-18H2,1-5H3,(H,29,33)(H,30,32).

What are the key properties of methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate?

methyl N-[2-[(3-chlorophenyl)-[1-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 511.11 g/mol, XLogP of 4.59, 11 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-[[5,5-dimethyl-1-(methylamino)hexan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 72529638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).