2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane

C17H32N4O — CID 145198393

IUPAC2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane
SMILESC=C(/C=N/C(=C)C)CN1CCN(C(=O)CN(C)C)CC1.CC
InChIInChI=1S/C15H26N4O.C2H6/c1-13(2)16-10-14(3)11-18-6-8-19(9-7-18)15(20)12-17(4)5;1-2/h10H,1,3,6-9,11-12H2,2,4-5H3;1-2H3/b16-10+;
InChIKeyOQUNLLNYXAXUPT-QFHYWFJHSA-N
MW308.47 g/mol
LogP1.88
Rot. Bonds6

About 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane

2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane (PubChem CID 145198393) has the molecular formula C17H32N4O and a molecular weight of 308.47 g/mol. Its IUPAC name is 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane.

Molecular Properties

Compound Name2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane
PubChem CID145198393
Molecular FormulaC17H32N4O
Molecular Weight308.47 g/mol
Exact Mass308.26
IUPAC Name2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane
SMILESC=C(/C=N/C(=C)C)CN1CCN(C(=O)CN(C)C)CC1.CC
InChIInChI=1S/C15H26N4O.C2H6/c1-13(2)16-10-14(3)11-18-6-8-19(9-7-18)15(20)12-17(4)5;1-2/h10H,1,3,6-9,11-12H2,2,4-5H3;1-2H3/b16-10+;
InChIKeyOQUNLLNYXAXUPT-QFHYWFJHSA-N
XLogP1.88
TPSA39.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-1-ethyliminobut-2-en-2-yl]-4-(2-methylpropyl)piperazin-2-one
CID 134406342
4-(2,2-Dimethylpropyl)-1-(3-prop-1-en-2-yliminoprop-1-en-2-yl)piperazin-2-one
CID 134406503
Ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197758
4-[2-(Prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197759
2-(Dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone
CID 145198394

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane?
The IUPAC name of 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane (CID 145198393) is 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane.
What is the SMILES notation for 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane?
The canonical SMILES for 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane is C=C(/C=N/C(=C)C)CN1CCN(C(=O)CN(C)C)CC1.CC.
What is the InChIKey of 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane?
The InChIKey is OQUNLLNYXAXUPT-QFHYWFJHSA-N. The full InChI is InChI=1S/C15H26N4O.C2H6/c1-13(2)16-10-14(3)11-18-6-8-19(9-7-18)15(20)12-17(4)5;1-2/h10H,1,3,6-9,11-12H2,2,4-5H3;1-2H3/b16-10+;.
What are the key properties of 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane?
2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane has a molecular weight of 308.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane is sourced from PubChem (CID 145198393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).