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

C25H20N2O3 — CID 3540981

IUPAC2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C25H20N2O3/c1-2-16-6-5-7-18(12-16)26-25(28)20-14-22(27-21-9-4-3-8-19(20)21)17-10-11-23-24(13-17)30-15-29-23/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyCZSKVECPMRKAMQ-UHFFFAOYSA-N
MW396.45 g/mol
LogP5.45
Rot. Bonds4

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

2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide (PubChem CID 3540981) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
PubChem CID3540981
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide
SMILESCCc1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1
InChIInChI=1S/C25H20N2O3/c1-2-16-6-5-7-18(12-16)26-25(28)20-14-22(27-21-9-4-3-8-19(20)21)17-10-11-23-24(13-17)30-15-29-23/h3-14H,2,15H2,1H3,(H,26,28)
InChIKeyCZSKVECPMRKAMQ-UHFFFAOYSA-N
XLogP5.45
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(3,4-dimethoxyphenyl)-N-(3-ethylphenyl)quinoline-4-carboxamide
CID 4207709
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17372199
N-(1,3-benzodioxol-5-yl)-2-(5-ethylthiophen-2-yl)quinoline-4-carboxamide
CID 1261575
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
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-(4-ethylphenyl)-N-[3-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 2163462

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide (CID 3540981) is 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide is CCc1cccc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)nc3ccccc23)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide?
The InChIKey is CZSKVECPMRKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-2-16-6-5-7-18(12-16)26-25(28)20-14-22(27-21-9-4-3-8-19(20)21)17-10-11-23-24(13-17)30-15-29-23/h3-14H,2,15H2,1H3,(H,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(3-ethylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3540981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).