3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate

C20H31N3O2 — CID 141011632

IUPAC3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C20H31N3O2/c1-17(2)5-4-6-18(3)9-14-25-20(24)23-11-7-19(8-12-23)15-22-13-10-21-16-22/h5,9-10,13,16,19H,4,6-8,11-12,14-15H2,1-3H3
InChIKeyIXGRYYRARIZOQI-UHFFFAOYSA-N
MW345.49 g/mol
LogP4.42
Rot. Bonds7

About 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate

3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate (PubChem CID 141011632) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
PubChem CID141011632
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate
SMILESCC(C)=CCCC(C)=CCOC(=O)N1CCC(Cn2ccnc2)CC1
InChIInChI=1S/C20H31N3O2/c1-17(2)5-4-6-18(3)9-14-25-20(24)23-11-7-19(8-12-23)15-22-13-10-21-16-22/h5,9-10,13,16,19H,4,6-8,11-12,14-15H2,1-3H3
InChIKeyIXGRYYRARIZOQI-UHFFFAOYSA-N
XLogP4.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate (CID 141011632) is 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate is CC(C)=CCCC(C)=CCOC(=O)N1CCC(Cn2ccnc2)CC1.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
The InChIKey is IXGRYYRARIZOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-17(2)5-4-6-18(3)9-14-25-20(24)23-11-7-19(8-12-23)15-22-13-10-21-16-22/h5,9-10,13,16,19H,4,6-8,11-12,14-15H2,1-3H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate?
3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate has a molecular weight of 345.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 4-(imidazol-1-ylmethyl)piperidine-1-carboxylate is sourced from PubChem (CID 141011632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).