3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

C20H21N3O6 — CID 88862108

IUPAC3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c(OC)c1
InChIInChI=1S/C20H21N3O6/c1-27-15-10-17(28-2)16(18(11-15)29-3)12-21-22-20(25)14-6-4-5-13(9-14)7-8-19(24)23-26/h4-12,26H,1-3H3,(H,22,25)(H,23,24)/b8-7+,21-12+
InChIKeyHNDLMCLHXQNNAV-LRWKZWCDSA-N
MW399.40 g/mol
LogP1.99
Rot. Bonds8

About 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide

3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (PubChem CID 88862108) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
PubChem CID88862108
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC Name3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
SMILESCOc1cc(OC)c(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c(OC)c1
InChIInChI=1S/C20H21N3O6/c1-27-15-10-17(28-2)16(18(11-15)29-3)12-21-22-20(25)14-6-4-5-13(9-14)7-8-19(24)23-26/h4-12,26H,1-3H3,(H,22,25)(H,23,24)/b8-7+,21-12+
InChIKeyHNDLMCLHXQNNAV-LRWKZWCDSA-N
XLogP1.99
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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

3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 137052218
3-hydroxy-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide
CID 6911487
N-[(2-amino-4,6-dihydroxyphenyl)methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 137103483
1-N-[(E)-(2,6-dimethoxyphenyl)methylideneamino]-3-N-hydroxybenzene-1,3-dicarboxamide
CID 44506519
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(3-methoxyphenyl)benzamide
CID 174203715
N-[[4-(dimethylamino)phenyl]methylideneamino]-3-[3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
CID 123854459
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-hydroxy-2-methylphenyl)methylideneamino]benzamide
CID 118475581
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[[4-(2-hydroxyethoxy)phenyl]methylideneamino]benzamide
CID 123841694
2-[(E)-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzoyl]hydrazinylidene]methyl]benzoic acid
CID 88862098
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-pyridin-3-ylmethylideneamino]benzamide
CID 88862096
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(4-methylthiophen-2-yl)methylideneamino]benzamide
CID 88862150
3-[3-(hydroxyamino)-3-oxoprop-1-enyl]-N-(2-phenylmethoxyethylideneamino)benzamide
CID 123484801

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide (CID 88862108) is 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is COc1cc(OC)c(/C=N/NC(=O)c2cccc(/C=C/C(=O)NO)c2)c(OC)c1.
What is the InChIKey of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
The InChIKey is HNDLMCLHXQNNAV-LRWKZWCDSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-27-15-10-17(28-2)16(18(11-15)29-3)12-21-22-20(25)14-6-4-5-13(9-14)7-8-19(24)23-26/h4-12,26H,1-3H3,(H,22,25)(H,23,24)/b8-7+,21-12+.
What are the key properties of 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide?
3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide has a molecular weight of 399.40 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(2,4,6-trimethoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 88862108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).