N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H23N3O4 — CID 3349526

IUPACN-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2)c(OC)c1
InChIInChI=1S/C25H23N3O4/c1-31-21-14-13-20(23(16-21)32-2)15-22(27-24(29)19-11-7-4-8-12-19)25(30)28-26-17-18-9-5-3-6-10-18/h3-17H,1-2H3,(H,27,29)(H,28,30)
InChIKeyORFONFZDWHWYPA-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.62
Rot. Bonds8

About N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3349526) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID3349526
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2)c(OC)c1
InChIInChI=1S/C25H23N3O4/c1-31-21-14-13-20(23(16-21)32-2)15-22(27-24(29)19-11-7-4-8-12-19)25(30)28-26-17-18-9-5-3-6-10-18/h3-17H,1-2H3,(H,27,29)(H,28,30)
InChIKeyORFONFZDWHWYPA-UHFFFAOYSA-N
XLogP3.62
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-4-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 12004681
N-[(E)-3-[(2Z)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6080574
N-[3-[2-[(2,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 2856218
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)furan-2-yl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 129440983
N-[(E)-1-(2,4-dimethoxyphenyl)-3-[2-[(3-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 137206887
N-[1-(2,5-dimethoxyphenyl)-3-oxo-3-[2-(pyridin-3-ylmethylidene)hydrazinyl]prop-1-en-2-yl]benzamide
CID 2866870
N-[(Z)-3-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 135852210
N-[3-[2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2857122
N-[(E)-3-[(2E)-2-[[4-(dimethylamino)phenyl]methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 46496700
N-[(E)-3-[(2Z)-2-[(4-acetamidophenyl)methylidene]hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 92847415
N-[(E)-1-(2,5-dimethoxyphenyl)-3-[(2E)-2-[(5-methylthiophen-2-yl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22301175
N-[(Z)-1-(2,4-dimethoxyphenyl)-3-oxo-3-[4-[(E)-3-phenylprop-2-enoyl]anilino]prop-1-en-2-yl]benzamide
CID 22787191

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 3349526) is N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN=Cc2ccccc2)c(OC)c1.
What is the InChIKey of N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ORFONFZDWHWYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-31-21-14-13-20(23(16-21)32-2)15-22(27-24(29)19-11-7-4-8-12-19)25(30)28-26-17-18-9-5-3-6-10-18/h3-17H,1-2H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 429.48 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-benzylidenehydrazinyl)-1-(2,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3349526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).