2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide

C28H43N3O3 — CID 143923743

About 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide

2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide (PubChem CID 143923743) has the molecular formula C28H43N3O3 and a molecular weight of 469.67 g/mol. Its IUPAC name is 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide.

Molecular Properties

• Compound Name: 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide
• PubChem CID: 143923743
• Molecular Formula: C28H43N3O3
• Molecular Weight: 469.67 g/mol
• Exact Mass: 469.33
• IUPAC Name: 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide
• SMILES: C=C(O/N=C(\C)N1CCC(CCCOc2ccc(C(=O)NCCC)c(C)c2)CC1)C1CC(C)C1
• InChI: InChI=1S/C28H43N3O3/c1-6-13-29-28(32)27-10-9-26(19-21(27)3)33-16-7-8-24-11-14-31(15-12-24)23(5)30-34-22(4)25-17-20(2)18-25/h9-10,19-20,24-25H,4,6-8,11-18H2,1-3,5H3,(H,29,32)/b30-23+
• InChIKey: GXEAYJWSSHPYRY-JJKYIXSRSA-N
• XLogP: 5.92
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.67
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide?

The IUPAC name of 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide (CID 143923743) is 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide.

What is the SMILES notation for 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide?

The canonical SMILES for 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide is C=C(O/N=C(\C)N1CCC(CCCOc2ccc(C(=O)NCCC)c(C)c2)CC1)C1CC(C)C1.

What is the InChIKey of 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide?

The InChIKey is GXEAYJWSSHPYRY-JJKYIXSRSA-N. The full InChI is InChI=1S/C28H43N3O3/c1-6-13-29-28(32)27-10-9-26(19-21(27)3)33-16-7-8-24-11-14-31(15-12-24)23(5)30-34-22(4)25-17-20(2)18-25/h9-10,19-20,24-25H,4,6-8,11-18H2,1-3,5H3,(H,29,32)/b30-23+.

What are the key properties of 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide?

2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide has a molecular weight of 469.67 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[3-[1-[(E)-C-methyl-N-[1-(3-methylcyclobutyl)ethenoxy]carbonimidoyl]piperidin-4-yl]propoxy]-N-propylbenzamide is sourced from PubChem (CID 143923743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).