1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide

C25H40N2O3 — CID 100734391

About 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide

1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide (PubChem CID 100734391) has the molecular formula C25H40N2O3 and a molecular weight of 416.61 g/mol. Its IUPAC name is 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
• PubChem CID: 100734391
• Molecular Formula: C25H40N2O3
• Molecular Weight: 416.61 g/mol
• Exact Mass: 416.30
• IUPAC Name: 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
• SMILES: CCOC1(C(=O)Nc2ccc(OCCCN3CCCC[C@@H]3C)cc2)CCC(C)CC1
• InChI: InChI=1S/C25H40N2O3/c1-4-30-25(15-13-20(2)14-16-25)24(28)26-22-9-11-23(12-10-22)29-19-7-18-27-17-6-5-8-21(27)3/h9-12,20-21H,4-8,13-19H2,1-3H3,(H,26,28)/t20?,21-,25?/m0/s1
• InChIKey: HMUHJAGFGCYDRA-JQJXBVGUSA-N
• XLogP: 5.25
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.61
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
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 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide?

The IUPAC name of 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide (CID 100734391) is 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide?

The canonical SMILES for 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide is CCOC1(C(=O)Nc2ccc(OCCCN3CCCC[C@@H]3C)cc2)CCC(C)CC1.

What is the InChIKey of 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide?

The InChIKey is HMUHJAGFGCYDRA-JQJXBVGUSA-N. The full InChI is InChI=1S/C25H40N2O3/c1-4-30-25(15-13-20(2)14-16-25)24(28)26-22-9-11-23(12-10-22)29-19-7-18-27-17-6-5-8-21(27)3/h9-12,20-21H,4-8,13-19H2,1-3H3,(H,26,28)/t20?,21-,25?/m0/s1.

What are the key properties of 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide?

1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide has a molecular weight of 416.61 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxy-4-methyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100734391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).