3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

C20H21BrN4O2 — CID 5436313

IUPAC3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4O2/c1-24-8-10-25(11-9-24)20(27)18(12-15-4-3-7-22-14-15)23-19(26)16-5-2-6-17(21)13-16/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b18-12+
InChIKeyCSEIFZKIMCBSQI-LDADJPATSA-N
MW429.32 g/mol
LogP2.39
Rot. Bonds4

About 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide

3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (PubChem CID 5436313) has the molecular formula C20H21BrN4O2 and a molecular weight of 429.32 g/mol. Its IUPAC name is 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
PubChem CID5436313
Molecular FormulaC20H21BrN4O2
Molecular Weight429.32 g/mol
Exact Mass428.08
IUPAC Name3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C20H21BrN4O2/c1-24-8-10-25(11-9-24)20(27)18(12-15-4-3-7-22-14-15)23-19(26)16-5-2-6-17(21)13-16/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b18-12+
InChIKeyCSEIFZKIMCBSQI-LDADJPATSA-N
XLogP2.39
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide (CID 5436313) is 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is CN1CCN(C(=O)/C(=C\c2cccnc2)NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
The InChIKey is CSEIFZKIMCBSQI-LDADJPATSA-N. The full InChI is InChI=1S/C20H21BrN4O2/c1-24-8-10-25(11-9-24)20(27)18(12-15-4-3-7-22-14-15)23-19(26)16-5-2-6-17(21)13-16/h2-7,12-14H,8-11H2,1H3,(H,23,26)/b18-12+.
What are the key properties of 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide?
3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide has a molecular weight of 429.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5436313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).