3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H45ClN4O3 — CID 68713678

About 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 68713678) has the molecular formula C28H45ClN4O3 and a molecular weight of 521.15 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 68713678
• Molecular Formula: C28H45ClN4O3
• Molecular Weight: 521.15 g/mol
• Exact Mass: 520.32
• IUPAC Name: 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCC(=O)NC(C)C)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H45ClN4O3/c1-20(2)31-26(34)19-36-27(22-11-7-13-24(29)16-22)23-12-8-14-33(18-23)28(35)32-25(17-30-3)15-21-9-5-4-6-10-21/h7,11,13,16,20-21,23,25,27,30H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: LDHNOGDYJUDMBU-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 82.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.15
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 68713678) is 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNCC(CC1CCCCC1)NC(=O)N1CCCC(C(OCC(=O)NC(C)C)c2cccc(Cl)c2)C1.

What is the InChIKey of 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is LDHNOGDYJUDMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45ClN4O3/c1-20(2)31-26(34)19-36-27(22-11-7-13-24(29)16-22)23-12-8-14-33(18-23)28(35)32-25(17-30-3)15-21-9-5-4-6-10-21/h7,11,13,16,20-21,23,25,27,30H,4-6,8-10,12,14-15,17-19H2,1-3H3,(H,31,34)(H,32,35).

What are the key properties of 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 521.15 g/mol, XLogP of 4.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-chlorophenyl)-[2-oxo-2-(propan-2-ylamino)ethoxy]methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 68713678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).