1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide

C31H48N4O2 — CID 144978659

About 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide

1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide (PubChem CID 144978659) has the molecular formula C31H48N4O2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide
• PubChem CID: 144978659
• Molecular Formula: C31H48N4O2
• Molecular Weight: 508.75 g/mol
• Exact Mass: 508.38
• IUPAC Name: 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide
• SMILES: C=CC(/C=C\C)=C(C=C)\C(=C/C)c1nc(CN2CCC(C(=O)NCCCN(CC)CCC)CC2)c(C)o1
• InChI: InChI=1S/C31H48N4O2/c1-8-15-25(10-3)27(11-4)28(12-5)31-33-29(24(7)37-31)23-35-21-16-26(17-22-35)30(36)32-18-14-20-34(13-6)19-9-2/h8,10-12,15,26H,3-4,9,13-14,16-23H2,1-2,5-7H3,(H,32,36)/b15-8-,27-25+,28-12+
• InChIKey: WRHWMGKWXHQWRR-BTNISZSZSA-N
• XLogP: 6.08
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide?

The IUPAC name of 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide (CID 144978659) is 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide.

What is the SMILES notation for 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide?

The canonical SMILES for 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide is C=CC(/C=C\C)=C(C=C)\C(=C/C)c1nc(CN2CCC(C(=O)NCCCN(CC)CCC)CC2)c(C)o1.

What is the InChIKey of 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide?

The InChIKey is WRHWMGKWXHQWRR-BTNISZSZSA-N. The full InChI is InChI=1S/C31H48N4O2/c1-8-15-25(10-3)27(11-4)28(12-5)31-33-29(24(7)37-31)23-35-21-16-26(17-22-35)30(36)32-18-14-20-34(13-6)19-9-2/h8,10-12,15,26H,3-4,9,13-14,16-23H2,1-2,5-7H3,(H,32,36)/b15-8-,27-25+,28-12+.

What are the key properties of 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide?

1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide has a molecular weight of 508.75 g/mol, XLogP of 6.08, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[(2E,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-trien-3-yl]-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[ethyl(propyl)amino]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 144978659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).