N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine

C18H15N3O3 — CID 45269290

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine
SMILESCOc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc2c1
InChIInChI=1S/C18H15N3O3/c1-22-13-3-4-14-15(6-7-19-16(14)9-13)21-20-10-12-2-5-17-18(8-12)24-11-23-17/h2-10H,11H2,1H3,(H,19,21)/b20-10+
InChIKeyXWCOHLZEGVCDKT-KEBDBYFISA-N
MW321.34 g/mol
LogP3.42
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine (PubChem CID 45269290) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine
PubChem CID45269290
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine
SMILESCOc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc2c1
InChIInChI=1S/C18H15N3O3/c1-22-13-3-4-14-15(6-7-19-16(14)9-13)21-20-10-12-2-5-17-18(8-12)24-11-23-17/h2-10H,11H2,1H3,(H,19,21)/b20-10+
InChIKeyXWCOHLZEGVCDKT-KEBDBYFISA-N
XLogP3.42
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 53.42
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-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine (CID 45269290) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine is COc1ccc2c(N/N=C/c3ccc4c(c3)OCO4)ccnc2c1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine?
The InChIKey is XWCOHLZEGVCDKT-KEBDBYFISA-N. The full InChI is InChI=1S/C18H15N3O3/c1-22-13-3-4-14-15(6-7-19-16(14)9-13)21-20-10-12-2-5-17-18(8-12)24-11-23-17/h2-10H,11H2,1H3,(H,19,21)/b20-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine has a molecular weight of 321.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-7-methoxyquinolin-4-amine is sourced from PubChem (CID 45269290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).