N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide

C18H18N2O5 — CID 4118668

IUPACN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18N2O5/c1-22-14-5-3-12(7-16(14)23-2)9-18(21)20-19-10-13-4-6-15-17(8-13)25-11-24-15/h3-8,10H,9,11H2,1-2H3,(H,20,21)
InChIKeyGBCQODHAIHGBSA-UHFFFAOYSA-N
MW342.35 g/mol
LogP2.13
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide

N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 4118668) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID4118668
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide
SMILESCOc1ccc(CC(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18N2O5/c1-22-14-5-3-12(7-16(14)23-2)9-18(21)20-19-10-13-4-6-15-17(8-13)25-11-24-15/h3-8,10H,9,11H2,1-2H3,(H,20,21)
InChIKeyGBCQODHAIHGBSA-UHFFFAOYSA-N
XLogP2.13
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126054556
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
2-(3,4-dimethoxyphenyl)-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 7342212
N-(1,3-benzodioxol-5-ylmethylideneamino)-4-(4-methoxyphenyl)butanamide
CID 4069499
N-[2-[2-(1,3-benzodioxol-5-ylmethylidene)hydrazinyl]-2-oxoethyl]-2-(4-methoxyphenyl)acetamide
CID 3887522
2-[4-[(Z)-(1,3-benzodioxol-5-ylmethylcarbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetamide
CID 9212722
2-(3,4-dimethoxyphenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137122723
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 124557656
N-[2-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6252469
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 137168040

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide (CID 4118668) is N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide is COc1ccc(CC(=O)NN=Cc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is GBCQODHAIHGBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-22-14-5-3-12(7-16(14)23-2)9-18(21)20-19-10-13-4-6-15-17(8-13)25-11-24-15/h3-8,10H,9,11H2,1-2H3,(H,20,21).
What are the key properties of N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide?
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 342.35 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethylideneamino)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 4118668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).