1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane

C20H38N2 — CID 172616619

IUPAC1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane
SMILESC=C(C(/C=C\C)=C(\C)C(C)CC)N1CCN(CC)CC1.CC
InChIInChI=1S/C18H32N2.C2H6/c1-7-10-18(16(5)15(4)8-2)17(6)20-13-11-19(9-3)12-14-20;1-2/h7,10,15H,6,8-9,11-14H2,1-5H3;1-2H3/b10-7-,18-16+;
InChIKeyDWYUIJJOSWJUAC-QTXCZDSRSA-N
MW306.54 g/mol
LogP5.10
Rot. Bonds6

About 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane

1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane (PubChem CID 172616619) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane.

Molecular Properties

Compound Name1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane
PubChem CID172616619
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC Name1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane
SMILESC=C(C(/C=C\C)=C(\C)C(C)CC)N1CCN(CC)CC1.CC
InChIInChI=1S/C18H32N2.C2H6/c1-7-10-18(16(5)15(4)8-2)17(6)20-13-11-19(9-3)12-14-20;1-2/h7,10,15H,6,8-9,11-14H2,1-5H3;1-2H3/b10-7-,18-16+;
InChIKeyDWYUIJJOSWJUAC-QTXCZDSRSA-N
XLogP5.10
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.54
LogP ≤ 55.10
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 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane?
The IUPAC name of 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane (CID 172616619) is 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane.
What is the SMILES notation for 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane?
The canonical SMILES for 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane is C=C(C(/C=C\C)=C(\C)C(C)CC)N1CCN(CC)CC1.CC.
What is the InChIKey of 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane?
The InChIKey is DWYUIJJOSWJUAC-QTXCZDSRSA-N. The full InChI is InChI=1S/C18H32N2.C2H6/c1-7-10-18(16(5)15(4)8-2)17(6)20-13-11-19(9-3)12-14-20;1-2/h7,10,15H,6,8-9,11-14H2,1-5H3;1-2H3/b10-7-,18-16+;.
What are the key properties of 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane?
1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane has a molecular weight of 306.54 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4,5-dimethyl-3-[(Z)-prop-1-enyl]hepta-1,3-dien-2-yl]-4-ethylpiperazine;ethane is sourced from PubChem (CID 172616619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).