N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide

C25H18N2O4 — CID 1261906

IUPACN-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c1-15(28)17-6-2-4-8-20(17)27-25(29)19-13-22(26-21-9-5-3-7-18(19)21)16-10-11-23-24(12-16)31-14-30-23/h2-13H,14H2,1H3,(H,27,29)
InChIKeyDCVYCGSOTYPGPE-UHFFFAOYSA-N
MW410.43 g/mol
LogP5.09
Rot. Bonds4

About N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide

N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide (PubChem CID 1261906) has the molecular formula C25H18N2O4 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
PubChem CID1261906
Molecular FormulaC25H18N2O4
Molecular Weight410.43 g/mol
Exact Mass410.13
IUPAC NameN-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
SMILESCC(=O)c1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C25H18N2O4/c1-15(28)17-6-2-4-8-20(17)27-25(29)19-13-22(26-21-9-5-3-7-18(19)21)16-10-11-23-24(12-16)31-14-30-23/h2-13H,14H2,1H3,(H,27,29)
InChIKeyDCVYCGSOTYPGPE-UHFFFAOYSA-N
XLogP5.09
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.43
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 3540981
2-(1,3-benzodioxol-5-yl)-N-(2-methyl-4-nitrophenyl)quinoline-4-carboxamide
CID 5189265
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
2-(1,3-benzodioxol-5-yl)-N-[(E)-1-(2,5-dihydroxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 135621531
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 3532105
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
2-(1,3-benzodioxol-5-yl)-N-(6-bromo-1,3-benzothiazol-2-yl)quinoline-4-carboxamide
CID 3299436

Frequently Asked Questions

What is the IUPAC name of N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The IUPAC name of N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide (CID 1261906) is N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The canonical SMILES for N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide is CC(=O)c1ccccc1NC(=O)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The InChIKey is DCVYCGSOTYPGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O4/c1-15(28)17-6-2-4-8-20(17)27-25(29)19-13-22(26-21-9-5-3-7-18(19)21)16-10-11-23-24(12-16)31-14-30-23/h2-13H,14H2,1H3,(H,27,29).
What are the key properties of N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide is sourced from PubChem (CID 1261906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).