N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C25H21N3O4 — CID 162669516

IUPACN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc2nc(Nc3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ccc12
InChIInChI=1S/C25H21N3O4/c1-30-21-7-3-6-20-19(21)9-11-24(28-20)26-17-4-2-5-18(15-17)27-25(29)16-8-10-22-23(14-16)32-13-12-31-22/h2-11,14-15H,12-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyFHBMZZQBIMJLDZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.01
Rot. Bonds5

About N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 162669516) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID162669516
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC NameN-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCOc1cccc2nc(Nc3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ccc12
InChIInChI=1S/C25H21N3O4/c1-30-21-7-3-6-20-19(21)9-11-24(28-20)26-17-4-2-5-18(15-17)27-25(29)16-8-10-22-23(14-16)32-13-12-31-22/h2-11,14-15H,12-13H2,1H3,(H,26,28)(H,27,29)
InChIKeyFHBMZZQBIMJLDZ-UHFFFAOYSA-N
XLogP5.01
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide with MolForge

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Related Compounds

N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 841491
N-[6-(3-methoxyanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113019421
N-(3-chloro-4-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7934883
N-[(3-benzamidophenyl)carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2978640
N-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17466734
N-[6-(3-acetylanilino)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 113020338
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-methoxyphenyl)pyridine-4-carboxamide
CID 46283333
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-phenylmethoxybenzamide
CID 8702201
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 2980923
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(6-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 708615

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 162669516) is N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is COc1cccc2nc(Nc3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)ccc12.
What is the InChIKey of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is FHBMZZQBIMJLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-30-21-7-3-6-20-19(21)9-11-24(28-20)26-17-4-2-5-18(15-17)27-25(29)16-8-10-22-23(14-16)32-13-12-31-22/h2-11,14-15H,12-13H2,1H3,(H,26,28)(H,27,29).
What are the key properties of N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 427.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-methoxyquinolin-2-yl)amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 162669516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).