2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide

C24H17ClN2O3 — CID 3540757

IUPAC2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H17ClN2O3/c25-17-8-5-15(6-9-17)13-26-24(28)19-12-21(27-20-4-2-1-3-18(19)20)16-7-10-22-23(11-16)30-14-29-22/h1-12H,13-14H2,(H,26,28)
InChIKeyRVECOUVEJYVREC-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.21
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide (PubChem CID 3540757) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
PubChem CID3540757
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12
InChIInChI=1S/C24H17ClN2O3/c25-17-8-5-15(6-9-17)13-26-24(28)19-12-21(27-20-4-2-1-3-18(19)20)16-7-10-22-23(11-16)30-14-29-22/h1-12H,13-14H2,(H,26,28)
InChIKeyRVECOUVEJYVREC-UHFFFAOYSA-N
XLogP5.21
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.21
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-methylphenyl)quinoline-4-carboxamide
CID 3532105
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethylphenyl)quinoline-4-carboxamide
CID 4286720
2-(1,3-benzodioxol-5-yl)-N-(3,5-dichlorophenyl)quinoline-4-carboxamide
CID 5212111
2-(1,3-benzodioxol-5-yl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]quinoline-4-carboxamide
CID 4306900
2-(1,3-benzodioxol-5-yl)-N-heptan-4-ylquinoline-4-carboxamide
CID 46098215
6-chloro-N-[(4-chlorophenyl)methyl]-2-phenylquinoline-4-carboxamide
CID 4632644
2-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]quinoline-4-carboxamide
CID 1028519
N-[(3-carbamoylphenyl)methyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)quinoline-4-carboxamide
CID 32637632
2-(4-chlorophenyl)-N-[2-[[2-(4-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 5115230
2-(1,3-benzodioxol-5-yl)quinoline-4-carboxylic acid;phenylmethanamine
CID 19715615
2-[2-(1,3-benzodioxol-5-yl)quinolin-4-yl]acetic acid
CID 91665266

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide (CID 3540757) is 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc12.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide?
The InChIKey is RVECOUVEJYVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c25-17-8-5-15(6-9-17)13-26-24(28)19-12-21(27-20-4-2-1-3-18(19)20)16-7-10-22-23(11-16)30-14-29-22/h1-12H,13-14H2,(H,26,28).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]quinoline-4-carboxamide has a molecular weight of 416.86 g/mol, XLogP of 5.21, 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-[(4-chlorophenyl)methyl]quinoline-4-carboxamide is sourced from PubChem (CID 3540757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).