(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

C15H18N4O — CID 57401140

IUPAC(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(N)=O)cc2)CC1
InChIInChI=1S/C15H18N4O/c1-18-6-8-19(9-7-18)14-4-2-12(3-5-14)10-13(11-16)15(17)20/h2-5,10H,6-9H2,1H3,(H2,17,20)/b13-10+
InChIKeyMZDUKFGPHPOTMC-JLHYYAGUSA-N
MW270.34 g/mol
LogP0.83
Rot. Bonds3

About (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide

(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 57401140) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
PubChem CID57401140
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(/C=C(\C#N)C(N)=O)cc2)CC1
InChIInChI=1S/C15H18N4O/c1-18-6-8-19(9-7-18)14-4-2-12(3-5-14)10-13(11-16)15(17)20/h2-5,10H,6-9H2,1H3,(H2,17,20)/b13-10+
InChIKeyMZDUKFGPHPOTMC-JLHYYAGUSA-N
XLogP0.83
TPSA73.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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 (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide (CID 57401140) is (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is CN1CCN(c2ccc(/C=C(\C#N)C(N)=O)cc2)CC1.
What is the InChIKey of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
The InChIKey is MZDUKFGPHPOTMC-JLHYYAGUSA-N. The full InChI is InChI=1S/C15H18N4O/c1-18-6-8-19(9-7-18)14-4-2-12(3-5-14)10-13(11-16)15(17)20/h2-5,10H,6-9H2,1H3,(H2,17,20)/b13-10+.
What are the key properties of (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide?
(E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 270.34 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 57401140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).