N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide

C20H21N3O7 — CID 3127479

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-26-16-7-13(8-17(27-2)18(16)28-3)10-22-23-20(25)19(24)21-9-12-4-5-14-15(6-12)30-11-29-14/h4-8,10H,9,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyFEUUKHARIHALQO-UHFFFAOYSA-N
MW415.40 g/mol
LogP1.21
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide (PubChem CID 3127479) has the molecular formula C20H21N3O7 and a molecular weight of 415.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
PubChem CID3127479
Molecular FormulaC20H21N3O7
Molecular Weight415.40 g/mol
Exact Mass415.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide
SMILESCOc1cc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC
InChIInChI=1S/C20H21N3O7/c1-26-16-7-13(8-17(27-2)18(16)28-3)10-22-23-20(25)19(24)21-9-12-4-5-14-15(6-12)30-11-29-14/h4-8,10H,9,11H2,1-3H3,(H,21,24)(H,23,25)
InChIKeyFEUUKHARIHALQO-UHFFFAOYSA-N
XLogP1.21
TPSA116.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 136919905
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3554290
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126162652
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]oxamide
CID 126163812
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'-[(4-tert-butylphenyl)methylideneamino]oxamide
CID 3126769
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 2826371
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3,4-dichloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126169650
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'-[(Z)-(2,6-dichlorophenyl)methylideneamino]oxamide
CID 8896575
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[2-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 3284924

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide (CID 3127479) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide is COc1cc(C=NNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(OC)c1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
The InChIKey is FEUUKHARIHALQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7/c1-26-16-7-13(8-17(27-2)18(16)28-3)10-22-23-20(25)19(24)21-9-12-4-5-14-15(6-12)30-11-29-14/h4-8,10H,9,11H2,1-3H3,(H,21,24)(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide has a molecular weight of 415.40 g/mol, XLogP of 1.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(3,4,5-trimethoxyphenyl)methylideneamino]oxamide is sourced from PubChem (CID 3127479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).