N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

C21H18N2O4 — CID 7303439

IUPACN-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c1-2-25-18-9-7-14-5-3-4-6-16(14)17(18)12-22-23-21(24)15-8-10-19-20(11-15)27-13-26-19/h3-12H,2,13H2,1H3,(H,23,24)/b22-12+
InChIKeyUSJJOLNQLVBCLF-WSDLNYQXSA-N
MW362.39 g/mol
LogP3.73
Rot. Bonds5

About N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 7303439) has the molecular formula C21H18N2O4 and a molecular weight of 362.39 g/mol. Its IUPAC name is N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID7303439
Molecular FormulaC21H18N2O4
Molecular Weight362.39 g/mol
Exact Mass362.13
IUPAC NameN-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESCCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H18N2O4/c1-2-25-18-9-7-14-5-3-4-6-16(14)17(18)12-22-23-21(24)15-8-10-19-20(11-15)27-13-26-19/h3-12H,2,13H2,1H3,(H,23,24)/b22-12+
InChIKeyUSJJOLNQLVBCLF-WSDLNYQXSA-N
XLogP3.73
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 7303439) is N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is USJJOLNQLVBCLF-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H18N2O4/c1-2-25-18-9-7-14-5-3-4-6-16(14)17(18)12-22-23-21(24)15-8-10-19-20(11-15)27-13-26-19/h3-12H,2,13H2,1H3,(H,23,24)/b22-12+.
What are the key properties of N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 362.39 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 7303439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).