methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate

C18H17N3O4 — CID 20981911

IUPACmethyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate
SMILESCOC(=O)c1ccc(C(=NN)C(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H17N3O4/c1-25-18(24)14-9-7-13(8-10-14)15(21-19)16(22)17(23)20-11-12-5-3-2-4-6-12/h2-10H,11,19H2,1H3,(H,20,23)
InChIKeyAYKYWHKQVCPRMB-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.02
Rot. Bonds6

About methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate

methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate (PubChem CID 20981911) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate
PubChem CID20981911
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Namemethyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate
SMILESCOC(=O)c1ccc(C(=NN)C(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H17N3O4/c1-25-18(24)14-9-7-13(8-10-14)15(21-19)16(22)17(23)20-11-12-5-3-2-4-6-12/h2-10H,11,19H2,1H3,(H,20,23)
InChIKeyAYKYWHKQVCPRMB-UHFFFAOYSA-N
XLogP1.02
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
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CID 595908
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232
methyl 4-(3-phenylpropanoyl)benzoate
CID 11184731
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
methyl 4-[[3-(benzylcarbamoyl)pyridin-1-ium-1-yl]methyl]benzoate
CID 4041208
methyl 4-[[4-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4025965
methyl 4-[[2-[3-(benzylamino)-2-(benzylcarbamoyl)-3-oxoprop-1-enyl]phenoxy]methyl]benzoate
CID 4654190
N'-benzyloxamide
CID 561416
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(2-phenylethyl)benzoate
CID 18275544
methyl 4-(2-phenylethylamino)benzoate
CID 43217242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate?
The IUPAC name of methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate (CID 20981911) is methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate?
The canonical SMILES for methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate is COC(=O)c1ccc(C(=NN)C(=O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate?
The InChIKey is AYKYWHKQVCPRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-25-18(24)14-9-7-13(8-10-14)15(21-19)16(22)17(23)20-11-12-5-3-2-4-6-12/h2-10H,11,19H2,1H3,(H,20,23).
What are the key properties of methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate?
methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate has a molecular weight of 339.35 g/mol, XLogP of 1.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(benzylamino)-2,3-dioxopropanehydrazonoyl]benzoate is sourced from PubChem (CID 20981911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).