N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C21H22FN3O2 — CID 5435556

IUPACN-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-16-7-9-18(22)10-8-16)23-20(26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15+
InChIKeyHSUQOGGRMGMMGN-XDJHFCHBSA-N
MW367.42 g/mol
LogP2.37
Rot. Bonds4

About N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5435556) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5435556
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC NameN-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN1CCN(C(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-16-7-9-18(22)10-8-16)23-20(26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15+
InChIKeyHSUQOGGRMGMMGN-XDJHFCHBSA-N
XLogP2.37
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337316
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669
N-[(Z)-3-[4-[(Z)-2-benzamido-3-phenylprop-2-enoyl]piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 92982413
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 2262557
N-[(Z)-3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]acetamide
CID 17271674
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
N-[3-(4-methylpiperazin-1-yl)-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 2875560
N-[(E)-1-(1H-indol-3-yl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 124658262
N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 680553
N-[(Z)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6959314

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5435556) is N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is CN1CCN(C(=O)/C(=C\c2ccc(F)cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is HSUQOGGRMGMMGN-XDJHFCHBSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-24-11-13-25(14-12-24)21(27)19(15-16-7-9-18(22)10-8-16)23-20(26)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3,(H,23,26)/b19-15+.
What are the key properties of N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 367.42 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5435556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).