3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

C16H12Cl2N2O4 — CID 126109970

IUPAC3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1)OCO2
InChIInChI=1S/C16H12Cl2N2O4/c1-22-13-6-15-14(23-8-24-15)5-10(13)7-19-20-16(21)9-2-3-11(17)12(18)4-9/h2-7H,8H2,1H3,(H,20,21)/b19-7+
InChIKeyASDVURKAWPSYFK-FBCYGCLPSA-N
MW367.19 g/mol
LogP3.49
Rot. Bonds4

About 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide

3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (PubChem CID 126109970) has the molecular formula C16H12Cl2N2O4 and a molecular weight of 367.19 g/mol. Its IUPAC name is 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
PubChem CID126109970
Molecular FormulaC16H12Cl2N2O4
Molecular Weight367.19 g/mol
Exact Mass366.02
IUPAC Name3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
SMILESCOc1cc2c(cc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1)OCO2
InChIInChI=1S/C16H12Cl2N2O4/c1-22-13-6-15-14(23-8-24-15)5-10(13)7-19-20-16(21)9-2-3-11(17)12(18)4-9/h2-7H,8H2,1H3,(H,20,21)/b19-7+
InChIKeyASDVURKAWPSYFK-FBCYGCLPSA-N
XLogP3.49
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
4-fluoro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 126075233
3,4-dichloro-N-[(2,4-dimethoxyphenyl)methylideneamino]benzamide
CID 3367156
2-chloro-N-[(Z)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126058894
3,4-dichloro-N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 6140040
[4-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-dichlorobenzamide
CID 5430767
2-methoxy-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]-4-methylbenzamide
CID 126109428
3-chloro-4-methyl-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 126059607
N-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 905733
3,4-dichloro-N-[(2-chlorophenyl)methylideneamino]benzamide
CID 780461
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The IUPAC name of 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide (CID 126109970) is 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The canonical SMILES for 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is COc1cc2c(cc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1)OCO2.
What is the InChIKey of 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
The InChIKey is ASDVURKAWPSYFK-FBCYGCLPSA-N. The full InChI is InChI=1S/C16H12Cl2N2O4/c1-22-13-6-15-14(23-8-24-15)5-10(13)7-19-20-16(21)9-2-3-11(17)12(18)4-9/h2-7H,8H2,1H3,(H,20,21)/b19-7+.
What are the key properties of 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide?
3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide has a molecular weight of 367.19 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[(E)-(6-methoxy-1,3-benzodioxol-5-yl)methylideneamino]benzamide is sourced from PubChem (CID 126109970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).