2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate

C26H41ClN4O4 — CID 68712445

About 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate

2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate (PubChem CID 68712445) has the molecular formula C26H41ClN4O4 and a molecular weight of 509.09 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
• PubChem CID: 68712445
• Molecular Formula: C26H41ClN4O4
• Molecular Weight: 509.09 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCOC(N)=O)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C26H41ClN4O4/c1-29-17-23(15-19-7-3-2-4-8-19)30-26(33)31-12-6-10-21(18-31)24(34-13-14-35-25(28)32)20-9-5-11-22(27)16-20/h5,9,11,16,19,21,23-24,29H,2-4,6-8,10,12-15,17-18H2,1H3,(H2,28,32)(H,30,33)
• InChIKey: WCYIJVGPQMSJSH-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 105.92 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	509.09
LogP ≤ 5	4.47
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-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate?

The IUPAC name of 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate (CID 68712445) is 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate.

What is the SMILES notation for 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate?

The canonical SMILES for 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCCOC(N)=O)c2cccc(Cl)c2)C1.

What is the InChIKey of 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate?

The InChIKey is WCYIJVGPQMSJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41ClN4O4/c1-29-17-23(15-19-7-3-2-4-8-19)30-26(33)31-12-6-10-21(18-31)24(34-13-14-35-25(28)32)20-9-5-11-22(27)16-20/h5,9,11,16,19,21,23-24,29H,2-4,6-8,10,12-15,17-18H2,1H3,(H2,28,32)(H,30,33).

What are the key properties of 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate?

2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate has a molecular weight of 509.09 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)-[1-[[1-cyclohexyl-3-(methylamino)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl carbamate is sourced from PubChem (CID 68712445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).