3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane

C14H24N2 — CID 142326612

IUPAC3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC/C=C\C(=C/C)CN1C2CC1CN(CC)C2
InChIInChI=1S/C14H24N2/c1-4-7-12(5-2)9-16-13-8-14(16)11-15(6-3)10-13/h4-5,7,13-14H,6,8-11H2,1-3H3/b7-4-,12-5+
InChIKeyPYYNCCIKRAFWEA-FKBQNAHWSA-N
MW220.36 g/mol
LogP2.29
Rot. Bonds4

About 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane

3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 142326612) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID142326612
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESC/C=C\C(=C/C)CN1C2CC1CN(CC)C2
InChIInChI=1S/C14H24N2/c1-4-7-12(5-2)9-16-13-8-14(16)11-15(6-3)10-13/h4-5,7,13-14H,6,8-11H2,1-3H3/b7-4-,12-5+
InChIKeyPYYNCCIKRAFWEA-FKBQNAHWSA-N
XLogP2.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
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 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane (CID 142326612) is 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane is C/C=C\C(=C/C)CN1C2CC1CN(CC)C2.
What is the InChIKey of 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is PYYNCCIKRAFWEA-FKBQNAHWSA-N. The full InChI is InChI=1S/C14H24N2/c1-4-7-12(5-2)9-16-13-8-14(16)11-15(6-3)10-13/h4-5,7,13-14H,6,8-11H2,1-3H3/b7-4-,12-5+.
What are the key properties of 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane?
3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 220.36 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-[(Z,2E)-2-ethylidenepent-3-enyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 142326612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).