N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide

C29H47N3O2 — CID 67191387

About N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide (PubChem CID 67191387) has the molecular formula C29H47N3O2 and a molecular weight of 469.71 g/mol. Its IUPAC name is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide
• PubChem CID: 67191387
• Molecular Formula: C29H47N3O2
• Molecular Weight: 469.71 g/mol
• Exact Mass: 469.37
• IUPAC Name: N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide
• SMILES: CCOCCC/C=C(/c1ccccc1)C1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
• InChI: InChI=1S/C29H47N3O2/c1-3-34-20-11-10-18-28(25-15-8-5-9-16-25)26-17-12-19-32(23-26)29(33)31-27(22-30-2)21-24-13-6-4-7-14-24/h5,8-9,15-16,18,24,26-27,30H,3-4,6-7,10-14,17,19-23H2,1-2H3,(H,31,33)/b28-18-/t26?,27-/m0/s1
• InChIKey: IHQMIWUDZNICDJ-UWMONDFHSA-N
• XLogP: 5.87
• TPSA: 53.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.71
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide?

The IUPAC name of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide (CID 67191387) is N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide.

What is the SMILES notation for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide?

The canonical SMILES for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide is CCOCCC/C=C(/c1ccccc1)C1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1.

What is the InChIKey of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide?

The InChIKey is IHQMIWUDZNICDJ-UWMONDFHSA-N. The full InChI is InChI=1S/C29H47N3O2/c1-3-34-20-11-10-18-28(25-15-8-5-9-16-25)26-17-12-19-32(23-26)29(33)31-27(22-30-2)21-24-13-6-4-7-14-24/h5,8-9,15-16,18,24,26-27,30H,3-4,6-7,10-14,17,19-23H2,1-2H3,(H,31,33)/b28-18-/t26?,27-/m0/s1.

What are the key properties of N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide?

N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide has a molecular weight of 469.71 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[(E)-5-ethoxy-1-phenylpent-1-enyl]piperidine-1-carboxamide is sourced from PubChem (CID 67191387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).