N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

C18H18N2O5 — CID 5411223

IUPACN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18N2O5/c1-11(12-4-6-14(22-2)16(8-12)23-3)19-20-18(21)13-5-7-15-17(9-13)25-10-24-15/h4-9H,10H2,1-3H3,(H,20,21)/b19-11-
InChIKeyLGZPSQXRINTFHJ-ODLFYWEKSA-N
MW342.35 g/mol
LogP2.59
Rot. Bonds5

About N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 5411223) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID5411223
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC NameN-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCOc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H18N2O5/c1-11(12-4-6-14(22-2)16(8-12)23-3)19-20-18(21)13-5-7-15-17(9-13)25-10-24-15/h4-9H,10H2,1-3H3,(H,20,21)/b19-11-
InChIKeyLGZPSQXRINTFHJ-ODLFYWEKSA-N
XLogP2.59
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide (CID 5411223) is N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is COc1ccc(/C(C)=N\NC(=O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is LGZPSQXRINTFHJ-ODLFYWEKSA-N. The full InChI is InChI=1S/C18H18N2O5/c1-11(12-4-6-14(22-2)16(8-12)23-3)19-20-18(21)13-5-7-15-17(9-13)25-10-24-15/h4-9H,10H2,1-3H3,(H,20,21)/b19-11-.
What are the key properties of N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 342.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 5411223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).