N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide

C30H39NO — CID 126717052

IUPACN-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide
SMILESC=C/C(=C\C=C(C)C)c1ccc(CN(C(=O)C2CCCCC2)C(/C=C\C)=C\C(=C)C)cc1
InChIInChI=1S/C30H39NO/c1-7-12-29(21-24(5)6)31(30(32)28-13-10-9-11-14-28)22-25-16-19-27(20-17-25)26(8-2)18-15-23(3)4/h7-8,12,15-21,28H,2,5,9-11,13-14,22H2,1,3-4,6H3/b12-7-,26-18+,29-21+
InChIKeyKGUNGAIPYXLVDT-ANAIRBOWSA-N
MW429.65 g/mol
LogP8.17
Rot. Bonds9

About N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide

N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide (PubChem CID 126717052) has the molecular formula C30H39NO and a molecular weight of 429.65 g/mol. Its IUPAC name is N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide
PubChem CID126717052
Molecular FormulaC30H39NO
Molecular Weight429.65 g/mol
Exact Mass429.30
IUPAC NameN-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide
SMILESC=C/C(=C\C=C(C)C)c1ccc(CN(C(=O)C2CCCCC2)C(/C=C\C)=C\C(=C)C)cc1
InChIInChI=1S/C30H39NO/c1-7-12-29(21-24(5)6)31(30(32)28-13-10-9-11-14-28)22-25-16-19-27(20-17-25)26(8-2)18-15-23(3)4/h7-8,12,15-21,28H,2,5,9-11,13-14,22H2,1,3-4,6H3/b12-7-,26-18+,29-21+
InChIKeyKGUNGAIPYXLVDT-ANAIRBOWSA-N
XLogP8.17
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.65
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide with MolForge

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Related Compounds

CID 1415427
CID 1415427
CID 755990
CID 755990
CID 118662460
CID 118662460
CID 670110
CID 670110
CID 875288
CID 875288
CID 1226772
CID 1226772
CID 692800
CID 692800
CID 229107
CID 229107
CID 2890018
CID 2890018
CID 2912233
CID 2912233
CID 670103
CID 670103
CID 791562
CID 791562

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide?
The IUPAC name of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide (CID 126717052) is N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide is C=C/C(=C\C=C(C)C)c1ccc(CN(C(=O)C2CCCCC2)C(/C=C\C)=C\C(=C)C)cc1.
What is the InChIKey of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide?
The InChIKey is KGUNGAIPYXLVDT-ANAIRBOWSA-N. The full InChI is InChI=1S/C30H39NO/c1-7-12-29(21-24(5)6)31(30(32)28-13-10-9-11-14-28)22-25-16-19-27(20-17-25)26(8-2)18-15-23(3)4/h7-8,12,15-21,28H,2,5,9-11,13-14,22H2,1,3-4,6H3/b12-7-,26-18+,29-21+.
What are the key properties of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide?
N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide has a molecular weight of 429.65 g/mol, XLogP of 8.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-2-methylhepta-1,3,5-trien-4-yl]-N-[[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]phenyl]methyl]cyclohexanecarboxamide is sourced from PubChem (CID 126717052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).