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

C28H46ClN3O3 — CID 67189405

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

(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (PubChem CID 67189405) has the molecular formula C28H46ClN3O3 and a molecular weight of 508.15 g/mol. Its IUPAC name is (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• PubChem CID: 67189405
• Molecular Formula: C28H46ClN3O3
• Molecular Weight: 508.15 g/mol
• Exact Mass: 507.32
• IUPAC Name: (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide
• SMILES: CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C28H46ClN3O3/c1-3-34-16-9-17-35-27(23-12-7-14-25(29)19-23)24-13-8-15-32(21-24)28(33)31-26(20-30-2)18-22-10-5-4-6-11-22/h7,12,14,19,22,24,26-27,30H,3-6,8-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26?,27+/m1/s1
• InChIKey: ZMOFSGCUQSWCJB-YZLRFICZSA-N
• XLogP: 5.80
• TPSA: 62.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.15
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide?

The IUPAC name of (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide (CID 67189405) is (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide.

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

The canonical SMILES for (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is CCOCCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)NC(CNC)CC2CCCCC2)C1.

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

The InChIKey is ZMOFSGCUQSWCJB-YZLRFICZSA-N. The full InChI is InChI=1S/C28H46ClN3O3/c1-3-34-16-9-17-35-27(23-12-7-14-25(29)19-23)24-13-8-15-32(21-24)28(33)31-26(20-30-2)18-22-10-5-4-6-11-22/h7,12,14,19,22,24,26-27,30H,3-6,8-11,13,15-18,20-21H2,1-2H3,(H,31,33)/t24-,26?,27+/m1/s1.

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

(3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide has a molecular weight of 508.15 g/mol, XLogP of 5.80, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(R)-(3-chlorophenyl)-(3-ethoxypropoxy)methyl]-N-[1-cyclohexyl-3-(methylamino)propan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 67189405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).