(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

C28H45ClN4O4 — CID 59201678

About (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide

(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 59201678) has the molecular formula C28H45ClN4O4 and a molecular weight of 537.15 g/mol. Its IUPAC name is (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 59201678
• Molecular Formula: C28H45ClN4O4
• Molecular Weight: 537.15 g/mol
• Exact Mass: 536.31
• IUPAC Name: (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCC(=O)NCCOC)c2cccc(Cl)c2)C1
• InChI: InChI=1S/C28H45ClN4O4/c1-30-18-25(16-21-8-4-3-5-9-21)32-28(35)33-14-7-11-23(19-33)27(22-10-6-12-24(29)17-22)37-20-26(34)31-13-15-36-2/h6,10,12,17,21,23,25,27,30H,3-5,7-9,11,13-16,18-20H2,1-2H3,(H,31,34)(H,32,35)/t23-,25+,27+/m1/s1
• InChIKey: ZDYBVHKDFOBEMJ-NIYJGHKDSA-N
• XLogP: 4.14
• TPSA: 91.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.15
LogP ≤ 5	4.14
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 (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 59201678) is (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCC(=O)NCCOC)c2cccc(Cl)c2)C1.

What is the InChIKey of (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The InChIKey is ZDYBVHKDFOBEMJ-NIYJGHKDSA-N. The full InChI is InChI=1S/C28H45ClN4O4/c1-30-18-25(16-21-8-4-3-5-9-21)32-28(35)33-14-7-11-23(19-33)27(22-10-6-12-24(29)17-22)37-20-26(34)31-13-15-36-2/h6,10,12,17,21,23,25,27,30H,3-5,7-9,11,13-16,18-20H2,1-2H3,(H,31,34)(H,32,35)/t23-,25+,27+/m1/s1.

What are the key properties of (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

(3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 537.15 g/mol, XLogP of 4.14, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(R)-(3-chlorophenyl)-[2-(2-methoxyethylamino)-2-oxoethoxy]methyl]-N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 59201678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).