8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide

C29H39NO2 — CID 73432816

IUPAC8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide
SMILESCCNC(=O)CC=C(C)C=CC=C(C)c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H39NO2/c1-5-30-28(31)12-9-20(2)7-6-8-21(3)25-10-11-27(32-4)26(16-25)29-17-22-13-23(18-29)15-24(14-22)19-29/h6-11,16,22-24H,5,12-15,17-19H2,1-4H3,(H,30,31)
InChIKeyISPUIMSSFYFEMD-UHFFFAOYSA-N
MW433.64 g/mol
LogP6.59
Rot. Bonds8

About 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide

8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide (PubChem CID 73432816) has the molecular formula C29H39NO2 and a molecular weight of 433.64 g/mol. Its IUPAC name is 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide.

Molecular Properties

Compound Name8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide
PubChem CID73432816
Molecular FormulaC29H39NO2
Molecular Weight433.64 g/mol
Exact Mass433.30
IUPAC Name8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide
SMILESCCNC(=O)CC=C(C)C=CC=C(C)c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C29H39NO2/c1-5-30-28(31)12-9-20(2)7-6-8-21(3)25-10-11-27(32-4)26(16-25)29-17-22-13-23(18-29)15-24(14-22)19-29/h6-11,16,22-24H,5,12-15,17-19H2,1-4H3,(H,30,31)
InChIKeyISPUIMSSFYFEMD-UHFFFAOYSA-N
XLogP6.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.64
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide?
The IUPAC name of 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide (CID 73432816) is 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide.
What is the SMILES notation for 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide?
The canonical SMILES for 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide is CCNC(=O)CC=C(C)C=CC=C(C)c1ccc(OC)c(C23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide?
The InChIKey is ISPUIMSSFYFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO2/c1-5-30-28(31)12-9-20(2)7-6-8-21(3)25-10-11-27(32-4)26(16-25)29-17-22-13-23(18-29)15-24(14-22)19-29/h6-11,16,22-24H,5,12-15,17-19H2,1-4H3,(H,30,31).
What are the key properties of 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide?
8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide has a molecular weight of 433.64 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(1-adamantyl)-4-methoxyphenyl]-N-ethyl-4-methylnona-3,5,7-trienamide is sourced from PubChem (CID 73432816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).