ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate

C15H32N4O — CID 142912090

IUPACethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate
SMILESCC.O.[H]/N=C(\N)CN1CCN(/C(C)=C/C=C\CC)CC1
InChIInChI=1S/C13H24N4.C2H6.H2O/c1-3-4-5-6-12(2)17-9-7-16(8-10-17)11-13(14)15;1-2;/h4-6H,3,7-11H2,1-2H3,(H3,14,15);1-2H3;1H2/b5-4-,12-6+;;
InChIKeyLCELOJAIIOEFGP-LFYHMVHESA-N
MW284.45 g/mol
LogP1.61
Rot. Bonds5

About ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate

ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate (PubChem CID 142912090) has the molecular formula C15H32N4O and a molecular weight of 284.45 g/mol. Its IUPAC name is ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate.

Molecular Properties

Compound Nameethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate
PubChem CID142912090
Molecular FormulaC15H32N4O
Molecular Weight284.45 g/mol
Exact Mass284.26
IUPAC Nameethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate
SMILESCC.O.[H]/N=C(\N)CN1CCN(/C(C)=C/C=C\CC)CC1
InChIInChI=1S/C13H24N4.C2H6.H2O/c1-3-4-5-6-12(2)17-9-7-16(8-10-17)11-13(14)15;1-2;/h4-6H,3,7-11H2,1-2H3,(H3,14,15);1-2H3;1H2/b5-4-,12-6+;;
InChIKeyLCELOJAIIOEFGP-LFYHMVHESA-N
XLogP1.61
TPSA87.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate?
The IUPAC name of ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate (CID 142912090) is ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate.
What is the SMILES notation for ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate?
The canonical SMILES for ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate is CC.O.[H]/N=C(\N)CN1CCN(/C(C)=C/C=C\CC)CC1.
What is the InChIKey of ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate?
The InChIKey is LCELOJAIIOEFGP-LFYHMVHESA-N. The full InChI is InChI=1S/C13H24N4.C2H6.H2O/c1-3-4-5-6-12(2)17-9-7-16(8-10-17)11-13(14)15;1-2;/h4-6H,3,7-11H2,1-2H3,(H3,14,15);1-2H3;1H2/b5-4-,12-6+;;.
What are the key properties of ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate?
ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate has a molecular weight of 284.45 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[(2E,4Z)-hepta-2,4-dien-2-yl]piperazin-1-yl]ethanimidamide;hydrate is sourced from PubChem (CID 142912090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).