3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine

C30H41N — CID 126538064

IUPAC3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine
SMILESC=C1CCN(C(=C)CCc2ccccc2)CC1c1ccc(CC)c(CCCCCC)c1
InChIInChI=1S/C30H41N/c1-5-7-8-12-15-28-22-29(19-18-27(28)6-2)30-23-31(21-20-24(30)3)25(4)16-17-26-13-10-9-11-14-26/h9-11,13-14,18-19,22,30H,3-8,12,15-17,20-21,23H2,1-2H3
InChIKeyQJCIKSOMICDATQ-UHFFFAOYSA-N
MW415.67 g/mol
LogP7.86
Rot. Bonds11

About 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine

3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine (PubChem CID 126538064) has the molecular formula C30H41N and a molecular weight of 415.67 g/mol. Its IUPAC name is 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine.

Molecular Properties

Compound Name3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine
PubChem CID126538064
Molecular FormulaC30H41N
Molecular Weight415.67 g/mol
Exact Mass415.32
IUPAC Name3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine
SMILESC=C1CCN(C(=C)CCc2ccccc2)CC1c1ccc(CC)c(CCCCCC)c1
InChIInChI=1S/C30H41N/c1-5-7-8-12-15-28-22-29(19-18-27(28)6-2)30-23-31(21-20-24(30)3)25(4)16-17-26-13-10-9-11-14-26/h9-11,13-14,18-19,22,30H,3-8,12,15-17,20-21,23H2,1-2H3
InChIKeyQJCIKSOMICDATQ-UHFFFAOYSA-N
XLogP7.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.67
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine?
The IUPAC name of 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine (CID 126538064) is 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine.
What is the SMILES notation for 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine?
The canonical SMILES for 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine is C=C1CCN(C(=C)CCc2ccccc2)CC1c1ccc(CC)c(CCCCCC)c1.
What is the InChIKey of 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine?
The InChIKey is QJCIKSOMICDATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N/c1-5-7-8-12-15-28-22-29(19-18-27(28)6-2)30-23-31(21-20-24(30)3)25(4)16-17-26-13-10-9-11-14-26/h9-11,13-14,18-19,22,30H,3-8,12,15-17,20-21,23H2,1-2H3.
What are the key properties of 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine?
3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine has a molecular weight of 415.67 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-3-hexylphenyl)-4-methylidene-1-(4-phenylbut-1-en-2-yl)piperidine is sourced from PubChem (CID 126538064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).