1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine

C21H37NO — CID 153393905

IUPAC1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
SMILESC=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC
InChIInChI=1S/C21H37NO/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3/b19-13+
InChIKeyOJVRFVLPWAFOAA-CPNJWEJPSA-N
MW319.53 g/mol
LogP5.58
Rot. Bonds7

About 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine

1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine (PubChem CID 153393905) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine.

Molecular Properties

Compound Name1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
PubChem CID153393905
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine
SMILESC=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC
InChIInChI=1S/C21H37NO/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3/b19-13+
InChIKeyOJVRFVLPWAFOAA-CPNJWEJPSA-N
XLogP5.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The IUPAC name of 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine (CID 153393905) is 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine.
What is the SMILES notation for 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The canonical SMILES for 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine is C=C(C)/C(=C\C(OC)=C(C)C)C1CCC(CC(C)C)CN1CC.
What is the InChIKey of 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
The InChIKey is OJVRFVLPWAFOAA-CPNJWEJPSA-N. The full InChI is InChI=1S/C21H37NO/c1-9-22-14-18(12-15(2)3)10-11-20(22)19(16(4)5)13-21(23-8)17(6)7/h13,15,18,20H,4,9-12,14H2,1-3,5-8H3/b19-13+.
What are the key properties of 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine?
1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine has a molecular weight of 319.53 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3E)-5-methoxy-2,6-dimethylhepta-1,3,5-trien-3-yl]-5-(2-methylpropyl)piperidine is sourced from PubChem (CID 153393905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).