3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile

C11H18N4O — CID 3431158

IUPAC3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h3-6,8,13H2,1-2H3
InChIKeyQTNURVVBJWNPOY-UHFFFAOYSA-N
MW222.29 g/mol
LogP-0.44
Rot. Bonds3

About 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile

3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile (PubChem CID 3431158) has the molecular formula C11H18N4O and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile.

Molecular Properties

Compound Name3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
PubChem CID3431158
Molecular FormulaC11H18N4O
Molecular Weight222.29 g/mol
Exact Mass222.15
IUPAC Name3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile
SMILESCC(N)=C(C#N)C(=O)CN1CCN(C)CC1
InChIInChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h3-6,8,13H2,1-2H3
InChIKeyQTNURVVBJWNPOY-UHFFFAOYSA-N
XLogP-0.44
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile?
The IUPAC name of 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile (CID 3431158) is 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile.
What is the SMILES notation for 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile?
The canonical SMILES for 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile is CC(N)=C(C#N)C(=O)CN1CCN(C)CC1.
What is the InChIKey of 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile?
The InChIKey is QTNURVVBJWNPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O/c1-9(13)10(7-12)11(16)8-15-5-3-14(2)4-6-15/h3-6,8,13H2,1-2H3.
What are the key properties of 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile?
3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile has a molecular weight of 222.29 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2-(4-methylpiperazin-1-yl)acetyl]but-2-enenitrile is sourced from PubChem (CID 3431158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).