N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide

C19H15N3O3 — CID 6867021

IUPACN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C19H15N3O3/c1-12-8-15(14-4-2-3-5-16(14)21-12)19(23)22-20-10-13-6-7-17-18(9-13)25-11-24-17/h2-10H,11H2,1H3,(H,22,23)/b20-10+
InChIKeyPKJQTUOSQCUABE-KEBDBYFISA-N
MW333.35 g/mol
LogP3.04
Rot. Bonds3

About N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide (PubChem CID 6867021) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide
PubChem CID6867021
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC NameN-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1
InChIInChI=1S/C19H15N3O3/c1-12-8-15(14-4-2-3-5-16(14)21-12)19(23)22-20-10-13-6-7-17-18(9-13)25-11-24-17/h2-10H,11H2,1H3,(H,22,23)/b20-10+
InChIKeyPKJQTUOSQCUABE-KEBDBYFISA-N
XLogP3.04
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.04
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]-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide (CID 6867021) is N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc3c(c2)OCO3)c2ccccc2n1.
What is the InChIKey of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide?
The InChIKey is PKJQTUOSQCUABE-KEBDBYFISA-N. The full InChI is InChI=1S/C19H15N3O3/c1-12-8-15(14-4-2-3-5-16(14)21-12)19(23)22-20-10-13-6-7-17-18(9-13)25-11-24-17/h2-10H,11H2,1H3,(H,22,23)/b20-10+.
What are the key properties of N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide?
N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-methylquinoline-4-carboxamide has a molecular weight of 333.35 g/mol, XLogP of 3.04, 3 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]-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 6867021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).