N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide

C18H17N3O6 — CID 3554290

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1cccc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H17N3O6/c1-25-14-4-2-3-12(16(14)22)9-20-21-18(24)17(23)19-8-11-5-6-13-15(7-11)27-10-26-13/h2-7,9,22H,8,10H2,1H3,(H,19,23)(H,21,24)
InChIKeyAMJHEQCJPNRZSR-UHFFFAOYSA-N
MW371.35 g/mol
LogP0.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide (PubChem CID 3554290) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
PubChem CID3554290
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
SMILESCOc1cccc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1O
InChIInChI=1S/C18H17N3O6/c1-25-14-4-2-3-12(16(14)22)9-20-21-18(24)17(23)19-8-11-5-6-13-15(7-11)27-10-26-13/h2-7,9,22H,8,10H2,1H3,(H,19,23)(H,21,24)
InChIKeyAMJHEQCJPNRZSR-UHFFFAOYSA-N
XLogP0.90
TPSA118.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
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)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126163933
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126268156
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]methylideneamino]oxamide
CID 3730801
N-(4-ethylphenyl)-N'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136911866
N-[1-[(2E)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-1,3-benzodioxole-5-carboxamide
CID 135684292
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135579478

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide (CID 3554290) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide is COc1cccc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1O.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
The InChIKey is AMJHEQCJPNRZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6/c1-25-14-4-2-3-12(16(14)22)9-20-21-18(24)17(23)19-8-11-5-6-13-15(7-11)27-10-26-13/h2-7,9,22H,8,10H2,1H3,(H,19,23)(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide has a molecular weight of 371.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 3554290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).