1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine

C16H22N2O — CID 155111761

IUPAC1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine
SMILESC=C/C=C(\C(=C)OC)C(=C)N1CCN(C#CC)CC1
InChIInChI=1S/C16H22N2O/c1-6-8-16(15(4)19-5)14(3)18-12-10-17(9-7-2)11-13-18/h6,8H,1,3-4,10-13H2,2,5H3/b16-8-
InChIKeyDCNDFRZMUNVVCJ-PXNMLYILSA-N
MW258.37 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine

1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine (PubChem CID 155111761) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine.

Molecular Properties

Compound Name1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine
PubChem CID155111761
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine
SMILESC=C/C=C(\C(=C)OC)C(=C)N1CCN(C#CC)CC1
InChIInChI=1S/C16H22N2O/c1-6-8-16(15(4)19-5)14(3)18-12-10-17(9-7-2)11-13-18/h6,8H,1,3-4,10-13H2,2,5H3/b16-8-
InChIKeyDCNDFRZMUNVVCJ-PXNMLYILSA-N
XLogP2.37
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine?
The IUPAC name of 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine (CID 155111761) is 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine.
What is the SMILES notation for 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine?
The canonical SMILES for 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine is C=C/C=C(\C(=C)OC)C(=C)N1CCN(C#CC)CC1.
What is the InChIKey of 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine?
The InChIKey is DCNDFRZMUNVVCJ-PXNMLYILSA-N. The full InChI is InChI=1S/C16H22N2O/c1-6-8-16(15(4)19-5)14(3)18-12-10-17(9-7-2)11-13-18/h6,8H,1,3-4,10-13H2,2,5H3/b16-8-.
What are the key properties of 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine?
1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine has a molecular weight of 258.37 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-(1-methoxyethenyl)hexa-1,3,5-trien-2-yl]-4-prop-1-ynylpiperazine is sourced from PubChem (CID 155111761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).