N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide

C20H16N2O4 — CID 6894823

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O4/c1-24-18-10-15-5-3-2-4-14(15)9-16(18)20(23)22-21-11-13-6-7-17-19(8-13)26-12-25-17/h2-11H,12H2,1H3,(H,22,23)/b21-11+
InChIKeyCCKMVRFVSIWIPF-SRZZPIQSSA-N
MW348.36 g/mol
LogP3.34
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 6894823) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID6894823
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H16N2O4/c1-24-18-10-15-5-3-2-4-14(15)9-16(18)20(23)22-21-11-13-6-7-17-19(8-13)26-12-25-17/h2-11H,12H2,1H3,(H,22,23)/b21-11+
InChIKeyCCKMVRFVSIWIPF-SRZZPIQSSA-N
XLogP3.34
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.34
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)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 6894823) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N/N=C/c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is CCKMVRFVSIWIPF-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H16N2O4/c1-24-18-10-15-5-3-2-4-14(15)9-16(18)20(23)22-21-11-13-6-7-17-19(8-13)26-12-25-17/h2-11H,12H2,1H3,(H,22,23)/b21-11+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 348.36 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 6894823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).