(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile

C12H18N4 — CID 129268215

IUPAC(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile
SMILESC=C(C)/N=C/C(=C(/C)C#N)N1CCNCC1
InChIInChI=1S/C12H18N4/c1-10(2)15-9-12(11(3)8-13)16-6-4-14-5-7-16/h9,14H,1,4-7H2,2-3H3/b12-11+,15-9+
InChIKeyXSOVKZFAPLBZSH-FCUTUDBZSA-N
MW218.30 g/mol
LogP1.29
Rot. Bonds3

About (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile

(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile (PubChem CID 129268215) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile.

Molecular Properties

Compound Name(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile
PubChem CID129268215
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC Name(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile
SMILESC=C(C)/N=C/C(=C(/C)C#N)N1CCNCC1
InChIInChI=1S/C12H18N4/c1-10(2)15-9-12(11(3)8-13)16-6-4-14-5-7-16/h9,14H,1,4-7H2,2-3H3/b12-11+,15-9+
InChIKeyXSOVKZFAPLBZSH-FCUTUDBZSA-N
XLogP1.29
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile?
The IUPAC name of (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile (CID 129268215) is (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile.
What is the SMILES notation for (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile?
The canonical SMILES for (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile is C=C(C)/N=C/C(=C(/C)C#N)N1CCNCC1.
What is the InChIKey of (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile?
The InChIKey is XSOVKZFAPLBZSH-FCUTUDBZSA-N. The full InChI is InChI=1S/C12H18N4/c1-10(2)15-9-12(11(3)8-13)16-6-4-14-5-7-16/h9,14H,1,4-7H2,2-3H3/b12-11+,15-9+.
What are the key properties of (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile?
(E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-piperazin-1-yl-4-prop-1-en-2-yliminobut-2-enenitrile is sourced from PubChem (CID 129268215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).