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

C23H26N4O6 — CID 2875707

IUPAC3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C23H26N4O6/c1-25-10-12-26(13-11-25)23(29)19(14-16-4-7-18(8-5-16)27(30)31)24-22(28)17-6-9-20(32-2)21(15-17)33-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)
InChIKeyNNIAPCPVDOUZBE-UHFFFAOYSA-N
MW454.48 g/mol
LogP2.16
Rot. Bonds7

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

3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 2875707) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID2875707
Molecular FormulaC23H26N4O6
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1OC
InChIInChI=1S/C23H26N4O6/c1-25-10-12-26(13-11-25)23(29)19(14-16-4-7-18(8-5-16)27(30)31)24-22(28)17-6-9-20(32-2)21(15-17)33-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28)
InChIKeyNNIAPCPVDOUZBE-UHFFFAOYSA-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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Related Compounds

3,4-dimethoxy-N-[(E)-3-(4-methylpiperazin-1-yl)-3-oxo-1-pyridin-3-ylprop-1-en-2-yl]benzamide
CID 6046931
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 1015750
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
N-[(E)-3-(4-methylpiperazin-1-yl)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
CID 2191385
N-[1-(4-hydroxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1355117
4-tert-butyl-N-[(Z)-3-(2-methoxy-4-nitroanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46497449
N-[(E)-1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 5435556
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

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 2875707) is 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCN(C)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NNIAPCPVDOUZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-25-10-12-26(13-11-25)23(29)19(14-16-4-7-18(8-5-16)27(30)31)24-22(28)17-6-9-20(32-2)21(15-17)33-3/h4-9,14-15H,10-13H2,1-3H3,(H,24,28).
What are the key properties of 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-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 3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 2875707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).