N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide

C25H19N3O3 — CID 126040448

IUPACN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H19N3O3/c29-25(28-26-16-17-10-11-23-24(14-17)31-13-12-30-23)20-15-22(18-6-2-1-3-7-18)27-21-9-5-4-8-19(20)21/h1-11,14-16H,12-13H2,(H,28,29)/b26-16-
InChIKeyGVDLONFCHXQGSN-QQXSKIMKSA-N
MW409.45 g/mol
LogP4.44
Rot. Bonds4

About N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126040448) has the molecular formula C25H19N3O3 and a molecular weight of 409.45 g/mol. Its IUPAC name is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126040448
Molecular FormulaC25H19N3O3
Molecular Weight409.45 g/mol
Exact Mass409.14
IUPAC NameN-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide
SMILESO=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C25H19N3O3/c29-25(28-26-16-17-10-11-23-24(14-17)31-13-12-30-23)20-15-22(18-6-2-1-3-7-18)27-21-9-5-4-8-19(20)21/h1-11,14-16H,12-13H2,(H,28,29)/b26-16-
InChIKeyGVDLONFCHXQGSN-QQXSKIMKSA-N
XLogP4.44
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.44
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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Related Compounds

N-[(E)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-fluorophenyl)quinoline-4-carboxamide
CID 6903341
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 135544851
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053329
N-[(E)-(3-chlorophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 6884313
2-(4-chlorophenyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]quinoline-4-carboxamide
CID 6018780
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)-3,5-dibromophenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126056662
N-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]benzamide
CID 6909474
N-[(3-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 4504168
2-phenyl-N-[(E)-(4-propan-2-yloxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126042516
N-[(Z)-naphthalen-2-ylmethylideneamino]-2-pyridin-3-ylquinoline-4-carboxamide
CID 9078505
N-[(3-phenoxyphenyl)methylideneamino]-2-(4-phenylphenyl)quinoline-4-carboxamide
CID 2348277
N-[(Z)-(4-methoxyphenyl)methylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 6000209

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide (CID 126040448) is N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide is O=C(N/N=C\c1ccc2c(c1)OCCO2)c1cc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is GVDLONFCHXQGSN-QQXSKIMKSA-N. The full InChI is InChI=1S/C25H19N3O3/c29-25(28-26-16-17-10-11-23-24(14-17)31-13-12-30-23)20-15-22(18-6-2-1-3-7-18)27-21-9-5-4-8-19(20)21/h1-11,14-16H,12-13H2,(H,28,29)/b26-16-.
What are the key properties of N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 409.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126040448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).