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

C17H21N3O2 — CID 764034

IUPACethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-4-6-16(7-5-14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12+
InChIKeyKOHJFZKKIWWQGC-NTCAYCPXSA-N
MW299.37 g/mol
LogP1.91
Rot. Bonds4

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

ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate (PubChem CID 764034) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
PubChem CID764034
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-4-6-16(7-5-14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12+
InChIKeyKOHJFZKKIWWQGC-NTCAYCPXSA-N
XLogP1.91
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate (CID 764034) is ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
The InChIKey is KOHJFZKKIWWQGC-NTCAYCPXSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-3-22-17(21)15(13-18)12-14-4-6-16(7-5-14)20-10-8-19(2)9-11-20/h4-7,12H,3,8-11H2,1-2H3/b15-12+.
What are the key properties of ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate?
ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate has a molecular weight of 299.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 764034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).