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

C24H29N3O5 — CID 5337350

IUPAC3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H29N3O5/c1-26-11-13-27(14-12-26)24(29)20(15-17-5-8-19(30-2)9-6-17)25-23(28)18-7-10-21(31-3)22(16-18)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,25,28)/b20-15-
InChIKeyNCRWYHUJZYACMP-HKWRFOASSA-N
MW439.51 g/mol
LogP2.26
Rot. Bonds7

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

3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5337350) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5337350
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Name3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C24H29N3O5/c1-26-11-13-27(14-12-26)24(29)20(15-17-5-8-19(30-2)9-6-17)25-23(28)18-7-10-21(31-3)22(16-18)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,25,28)/b20-15-
InChIKeyNCRWYHUJZYACMP-HKWRFOASSA-N
XLogP2.26
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide (CID 5337350) is 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccc(OC)c(OC)c2)C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is NCRWYHUJZYACMP-HKWRFOASSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-26-11-13-27(14-12-26)24(29)20(15-17-5-8-19(30-2)9-6-17)25-23(28)18-7-10-21(31-3)22(16-18)32-4/h5-10,15-16H,11-14H2,1-4H3,(H,25,28)/b20-15-.
What are the key properties of 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide?
3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 439.51 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[(Z)-1-(4-methoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5337350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).