ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one

C13H23N3O — CID 145197758

IUPACethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
SMILESC=C(/C=N/C(=C)C)CN1CCNC(=O)C1.CC
InChIInChI=1S/C11H17N3O.C2H6/c1-9(2)13-6-10(3)7-14-5-4-12-11(15)8-14;1-2/h6H,1,3-5,7-8H2,2H3,(H,12,15);1-2H3/b13-6+;
InChIKeyIJWLKBRSJCPSGE-AWFSDRIXSA-N
MW237.35 g/mol
LogP1.61
Rot. Bonds4

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

ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one (PubChem CID 145197758) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one.

Molecular Properties

Compound Nameethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
PubChem CID145197758
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Nameethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
SMILESC=C(/C=N/C(=C)C)CN1CCNC(=O)C1.CC
InChIInChI=1S/C11H17N3O.C2H6/c1-9(2)13-6-10(3)7-14-5-4-12-11(15)8-14;1-2/h6H,1,3-5,7-8H2,2H3,(H,12,15);1-2H3/b13-6+;
InChIKeyIJWLKBRSJCPSGE-AWFSDRIXSA-N
XLogP1.61
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,5-Dimethylpiperazin-1-yl)-2-(propyliminomethyl)prop-2-en-1-one
CID 123784870
1-(3-methyl-2H-azepin-6-yl)piperazin-2-one
CID 134406123
1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
CID 134406218
3-methyl-1-[(E)-1-prop-1-en-2-yliminobut-2-en-2-yl]piperazin-2-one
CID 134406472
4-(2,2-Dimethylpropyl)-1-(3-prop-1-en-2-yliminoprop-1-en-2-yl)piperazin-2-one
CID 134406503
ethane;4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
CID 145197752
ethane;N-methyl-2-(methylamino)-N-(3-prop-1-en-2-yliminoprop-1-en-2-yl)acetamide
CID 145198062
2-(Dimethylamino)-1-[4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-1-yl]ethanone;ethane
CID 145198393
1-[3-[(Z)-but-2-en-2-yl]iminoprop-1-en-2-yl]-3,3-dimethylpiperazin-2-one;ethane
CID 145198420
1-(2-Amino-3-methyl-4-propan-2-yliminobut-2-enyl)piperazin-2-one
CID 173864021
4-[2-methyl-3-[(2Z)-penta-2,4-dien-2-yl]iminopropyl]piperazin-2-one
CID 145197753
4-[2-(Prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one
CID 145197759

Frequently Asked Questions

What is the IUPAC name of ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one?
The IUPAC name of ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one (CID 145197758) is ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one.
What is the SMILES notation for ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one?
The canonical SMILES for ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one is C=C(/C=N/C(=C)C)CN1CCNC(=O)C1.CC.
What is the InChIKey of ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one?
The InChIKey is IJWLKBRSJCPSGE-AWFSDRIXSA-N. The full InChI is InChI=1S/C11H17N3O.C2H6/c1-9(2)13-6-10(3)7-14-5-4-12-11(15)8-14;1-2/h6H,1,3-5,7-8H2,2H3,(H,12,15);1-2H3/b13-6+;.
What are the key properties of ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one?
ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one has a molecular weight of 237.35 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[2-(prop-1-en-2-yliminomethyl)prop-2-enyl]piperazin-2-one is sourced from PubChem (CID 145197758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).