N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide

C31H37NO — CID 126717056

About N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide

N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide (PubChem CID 126717056) has the molecular formula C31H37NO and a molecular weight of 439.64 g/mol. Its IUPAC name is N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
• PubChem CID: 126717056
• Molecular Formula: C31H37NO
• Molecular Weight: 439.64 g/mol
• Exact Mass: 439.29
• IUPAC Name: N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide
• SMILES: C=C/C(=C\C=C(C)C)c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C)c2)cc1
• InChI: InChI=1S/C31H37NO/c1-5-11-25-12-10-15-30(22-25)32(31(33)29-13-8-7-9-14-29)23-26-17-20-28(21-18-26)27(6-2)19-16-24(3)4/h5-6,10-12,15-22,29H,2,7-9,13-14,23H2,1,3-4H3/b11-5+,27-19+
• InChIKey: YOQWLFRTOKCFEZ-CHAVTNPBSA-N
• XLogP: 8.37
• TPSA: 20.31 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.64
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?

The IUPAC name of N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide (CID 126717056) is N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?

The canonical SMILES for N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide is C=C/C(=C\C=C(C)C)c1ccc(CN(C(=O)C2CCCCC2)c2cccc(/C=C/C)c2)cc1.

What is the InChIKey of N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?

The InChIKey is YOQWLFRTOKCFEZ-CHAVTNPBSA-N. The full InChI is InChI=1S/C31H37NO/c1-5-11-25-12-10-15-30(22-25)32(31(33)29-13-8-7-9-14-29)23-26-17-20-28(21-18-26)27(6-2)19-16-24(3)4/h5-6,10-12,15-22,29H,2,7-9,13-14,23H2,1,3-4H3/b11-5+,27-19+.

What are the key properties of N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide?

N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide has a molecular weight of 439.64 g/mol, XLogP of 8.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]-N-[3-[(E)-prop-1-enyl]phenyl]cyclohexanecarboxamide is sourced from PubChem (CID 126717056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).