N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C21H23N4O4+ — CID 7405920

IUPACN-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[NH+]1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O4/c1-23-11-13-24(14-12-23)21(27)19(22-20(26)17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)25(28)29/h2-10,15H,11-14H2,1H3,(H,22,26)/p+1/b19-15-
InChIKeyVXTXCPRGZJUJES-CYVLTUHYSA-O
MW395.44 g/mol
LogP0.72
Rot. Bonds5

About N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 7405920) has the molecular formula C21H23N4O4+ and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID7405920
Molecular FormulaC21H23N4O4+
Molecular Weight395.44 g/mol
Exact Mass395.17
IUPAC NameN-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESC[NH+]1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)CC1
InChIInChI=1S/C21H22N4O4/c1-23-11-13-24(14-12-23)21(27)19(22-20(26)17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)25(28)29/h2-10,15H,11-14H2,1H3,(H,22,26)/p+1/b19-15-
InChIKeyVXTXCPRGZJUJES-CYVLTUHYSA-O
XLogP0.72
TPSA96.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7285143
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
N-[(E)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 7386626
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
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
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
N-[1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104323
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 7405920) is N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is C[NH+]1CCN(C(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)CC1.
What is the InChIKey of N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is VXTXCPRGZJUJES-CYVLTUHYSA-O. The full InChI is InChI=1S/C21H22N4O4/c1-23-11-13-24(14-12-23)21(27)19(22-20(26)17-5-3-2-4-6-17)15-16-7-9-18(10-8-16)25(28)29/h2-10,15H,11-14H2,1H3,(H,22,26)/p+1/b19-15-.
What are the key properties of N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 395.44 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 7405920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).