ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

C16H28N2O — CID 145341854

IUPACethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C(=C\C=C(C)C)N1CCN(C(C)=O)CC1.CC
InChIInChI=1S/C14H22N2O.C2H6/c1-5-14(7-6-12(2)3)16-10-8-15(9-11-16)13(4)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b14-7+;
InChIKeyBXUJVQDBZMNAKN-FJUODKGNSA-N
MW264.41 g/mol
LogP3.21
Rot. Bonds3

About ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (PubChem CID 145341854) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
PubChem CID145341854
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Nameethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C(=C\C=C(C)C)N1CCN(C(C)=O)CC1.CC
InChIInChI=1S/C14H22N2O.C2H6/c1-5-14(7-6-12(2)3)16-10-8-15(9-11-16)13(4)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b14-7+;
InChIKeyBXUJVQDBZMNAKN-FJUODKGNSA-N
XLogP3.21
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(5-Fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123929687
1-[4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazin-1-yl]propan-1-one
CID 143834913
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
CID 155749593
1-[(2Z)-2-ethylidene-4-propan-2-ylpiperazin-1-yl]prop-2-en-1-one
CID 89357858
1-(4-Hexa-2,4-dien-3-ylpiperazin-1-yl)ethanone
CID 123429031
1-(4-But-2-en-2-ylpiperazin-1-yl)ethanone
CID 123531751
1-(4-Hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
CID 123869836
2,2-Dimethyl-1-[4-(9-methylundeca-2,4,6,9-tetraen-5-yl)piperazin-1-yl]propan-1-one
CID 123893304
1-[4-[(2Z,4Z,6E)-octa-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 134277667
1-[4-[(2Z,4Z)-2-methylhepta-2,4,6-trienyl]piperazin-1-yl]ethanone
CID 134334346
N-(1,6-dimethyl-2H-pyridin-3-yl)-N-propylacetamide
CID 134406574
1-[4-[(3E,5Z)-octa-1,3,5,7-tetraen-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139520063

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (CID 145341854) is ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is C=C/C(=C\C=C(C)C)N1CCN(C(C)=O)CC1.CC.
What is the InChIKey of ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is BXUJVQDBZMNAKN-FJUODKGNSA-N. The full InChI is InChI=1S/C14H22N2O.C2H6/c1-5-14(7-6-12(2)3)16-10-8-15(9-11-16)13(4)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b14-7+;.
What are the key properties of ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 264.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145341854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).