N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide

C25H20N2O3 — CID 3532105

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-9-18(10-7-16)22-13-20(19-4-2-3-5-21(19)27-22)25(28)26-14-17-8-11-23-24(12-17)30-15-29-23/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyZCYBPIWKGZOVJT-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.87
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide (PubChem CID 3532105) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
PubChem CID3532105
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1
InChIInChI=1S/C25H20N2O3/c1-16-6-9-18(10-7-16)22-13-20(19-4-2-3-5-21(19)27-22)25(28)26-14-17-8-11-23-24(12-17)30-15-29-23/h2-13H,14-15H2,1H3,(H,26,28)
InChIKeyZCYBPIWKGZOVJT-UHFFFAOYSA-N
XLogP4.87
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-phenylquinoline-4-carboxamide
CID 1345651
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
CID 3540757
2-(1,3-benzodioxol-5-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 4306900
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-4-carboxamide
CID 18076214
N-[2-[(4-methylphenyl)methylcarbamoyl]phenyl]-2-phenylquinoline-4-carboxamide
CID 17320376
N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 32637632
N-(2-acetylphenyl)-2-(1,3-benzodioxol-5-yl)quinoline-4-carboxamide
CID 1261906
N-(furan-2-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide
CID 856014
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
N-(1,3-benzodioxol-5-ylmethyl)-2,6-dimethylquinoline-3-carboxamide
CID 51283562

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide (CID 3532105) is N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide is Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)c3ccccc3n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
The InChIKey is ZCYBPIWKGZOVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-6-9-18(10-7-16)22-13-20(19-4-2-3-5-21(19)27-22)25(28)26-14-17-8-11-23-24(12-17)30-15-29-23/h2-13H,14-15H2,1H3,(H,26,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide has a molecular weight of 396.45 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 3532105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).