N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

C23H26N4O6 — CID 5430241

IUPACN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H26N4O6/c1-25-9-11-26(12-10-25)23(29)18(24-22(28)16-7-5-4-6-8-16)13-17-14-20(32-2)21(33-3)15-19(17)27(30)31/h4-8,13-15H,9-12H2,1-3H3,(H,24,28)/b18-13+
InChIKeyKBVZVLBSXYENLX-QGOAFFKASA-N
MW454.48 g/mol
LogP2.16
Rot. Bonds7

About N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5430241) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5430241
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC NameN-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H26N4O6/c1-25-9-11-26(12-10-25)23(29)18(24-22(28)16-7-5-4-6-8-16)13-17-14-20(32-2)21(33-3)15-19(17)27(30)31/h4-8,13-15H,9-12H2,1-3H3,(H,24,28)/b18-13+
InChIKeyKBVZVLBSXYENLX-QGOAFFKASA-N
XLogP2.16
TPSA114.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5430241) is N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1cc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCN(C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is KBVZVLBSXYENLX-QGOAFFKASA-N. The full InChI is InChI=1S/C23H26N4O6/c1-25-9-11-26(12-10-25)23(29)18(24-22(28)16-7-5-4-6-8-16)13-17-14-20(32-2)21(33-3)15-19(17)27(30)31/h4-8,13-15H,9-12H2,1-3H3,(H,24,28)/b18-13+.
What are the key properties of N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 454.48 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4,5-dimethoxy-2-nitrophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5430241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).