(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide

C24H27N5O — CID 87032419

IUPAC(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCN1CCN(CCc2ccc(NC(=O)/C=C/c3cnc4ccccc4n3)cc2)CC1
InChIInChI=1S/C24H27N5O/c1-28-14-16-29(17-15-28)13-12-19-6-8-20(9-7-19)27-24(30)11-10-21-18-25-22-4-2-3-5-23(22)26-21/h2-11,18H,12-17H2,1H3,(H,27,30)/b11-10+
InChIKeyLSFFLSQQJBRCTG-ZHACJKMWSA-N
MW401.51 g/mol
LogP3.07
Rot. Bonds6

About (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide

(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 87032419) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide
PubChem CID87032419
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide
SMILESCN1CCN(CCc2ccc(NC(=O)/C=C/c3cnc4ccccc4n3)cc2)CC1
InChIInChI=1S/C24H27N5O/c1-28-14-16-29(17-15-28)13-12-19-6-8-20(9-7-19)27-24(30)11-10-21-18-25-22-4-2-3-5-23(22)26-21/h2-11,18H,12-17H2,1H3,(H,27,30)/b11-10+
InChIKeyLSFFLSQQJBRCTG-ZHACJKMWSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide (CID 87032419) is (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide is CN1CCN(CCc2ccc(NC(=O)/C=C/c3cnc4ccccc4n3)cc2)CC1.
What is the InChIKey of (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is LSFFLSQQJBRCTG-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H27N5O/c1-28-14-16-29(17-15-28)13-12-19-6-8-20(9-7-19)27-24(30)11-10-21-18-25-22-4-2-3-5-23(22)26-21/h2-11,18H,12-17H2,1H3,(H,27,30)/b11-10+.
What are the key properties of (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide?
(E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 401.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 87032419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).