N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine

C19H17N3O3 — CID 24806045

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine
SMILESCOc1ccc2nc(C)cc(N/N=C/c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H17N3O3/c1-12-7-17(15-9-14(23-2)4-5-16(15)21-12)22-20-10-13-3-6-18-19(8-13)25-11-24-18/h3-10H,11H2,1-2H3,(H,21,22)/b20-10+
InChIKeyUMMFCZNGWYBLFO-KEBDBYFISA-N
MW335.36 g/mol
LogP3.73
Rot. Bonds4

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine (PubChem CID 24806045) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine
PubChem CID24806045
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine
SMILESCOc1ccc2nc(C)cc(N/N=C/c3ccc4c(c3)OCO4)c2c1
InChIInChI=1S/C19H17N3O3/c1-12-7-17(15-9-14(23-2)4-5-16(15)21-12)22-20-10-13-3-6-18-19(8-13)25-11-24-18/h3-10H,11H2,1-2H3,(H,21,22)/b20-10+
InChIKeyUMMFCZNGWYBLFO-KEBDBYFISA-N
XLogP3.73
TPSA64.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.73
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]-6-methoxy-2-methylquinolin-4-amine?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine (CID 24806045) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine is COc1ccc2nc(C)cc(N/N=C/c3ccc4c(c3)OCO4)c2c1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine?
The InChIKey is UMMFCZNGWYBLFO-KEBDBYFISA-N. The full InChI is InChI=1S/C19H17N3O3/c1-12-7-17(15-9-14(23-2)4-5-16(15)21-12)22-20-10-13-3-6-18-19(8-13)25-11-24-18/h3-10H,11H2,1-2H3,(H,21,22)/b20-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-6-methoxy-2-methylquinolin-4-amine has a molecular weight of 335.36 g/mol, XLogP of 3.73, 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]-6-methoxy-2-methylquinolin-4-amine is sourced from PubChem (CID 24806045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).