N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide

C17H13Cl2N3O4 — CID 8896575

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)N/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2N3O4/c18-12-2-1-3-13(19)11(12)8-21-22-17(24)16(23)20-7-10-4-5-14-15(6-10)26-9-25-14/h1-6,8H,7,9H2,(H,20,23)(H,22,24)/b21-8-
InChIKeyFAZVZCPLZGBBEF-WNFQYIGGSA-N
MW394.21 g/mol
LogP2.49
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide (PubChem CID 8896575) has the molecular formula C17H13Cl2N3O4 and a molecular weight of 394.21 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
PubChem CID8896575
Molecular FormulaC17H13Cl2N3O4
Molecular Weight394.21 g/mol
Exact Mass393.03
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)N/N=C\c1c(Cl)cccc1Cl
InChIInChI=1S/C17H13Cl2N3O4/c18-12-2-1-3-13(19)11(12)8-21-22-17(24)16(23)20-7-10-4-5-14-15(6-10)26-9-25-14/h1-6,8H,7,9H2,(H,20,23)(H,22,24)/b21-8-
InChIKeyFAZVZCPLZGBBEF-WNFQYIGGSA-N
XLogP2.49
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108508618
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3554290
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126181739
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
CID 3127479
2-[2-[(Z)-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 8989534
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126161926
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126266312
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126181546

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide (CID 8896575) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)N/N=C\c1c(Cl)cccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide?
The InChIKey is FAZVZCPLZGBBEF-WNFQYIGGSA-N. The full InChI is InChI=1S/C17H13Cl2N3O4/c18-12-2-1-3-13(19)11(12)8-21-22-17(24)16(23)20-7-10-4-5-14-15(6-10)26-9-25-14/h1-6,8H,7,9H2,(H,20,23)(H,22,24)/b21-8-.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide has a molecular weight of 394.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide is sourced from PubChem (CID 8896575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).