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

C19H15ClN2O3 — CID 55799712

IUPAC2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)c3cc(Cl)nc4ccccc34)cc2O1
InChIInChI=1S/C19H15ClN2O3/c1-19(2)24-15-8-7-11(9-16(15)25-19)21-18(23)13-10-17(20)22-14-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,21,23)
InChIKeyVSDUYJMKNSUNRX-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.65
Rot. Bonds2

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

2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide (PubChem CID 55799712) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide
PubChem CID55799712
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide
SMILESCC1(C)Oc2ccc(NC(=O)c3cc(Cl)nc4ccccc34)cc2O1
InChIInChI=1S/C19H15ClN2O3/c1-19(2)24-15-8-7-11(9-16(15)25-19)21-18(23)13-10-17(20)22-14-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,21,23)
InChIKeyVSDUYJMKNSUNRX-UHFFFAOYSA-N
XLogP4.65
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3,5-dimethoxyphenyl)quinoline-4-carboxamide
CID 9011295
2-chloro-N-[4-(dimethylamino)-3,5-difluorophenyl]quinoline-4-carboxamide
CID 55907680
4-benzoyl-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 1327317
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)pyridine-4-carboxamide
CID 60776316
2-chloro-N-(3,4-dimethyl-1,2-oxazol-5-yl)quinoline-4-carboxamide
CID 65486238
2-chloro-N-(3-methyloxolan-3-yl)quinoline-4-carboxamide
CID 115769318
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-5-(dimethylsulfamoyl)benzamide
CID 55727742
2-chloro-N-(3-methylbutan-2-yl)quinoline-4-carboxamide
CID 43082670
methyl 2-chloroquinoline-4-carboxylate
CID 5202936
2-chloro-N-(2-methyl-1,2,4-triazol-3-yl)quinoline-4-carboxamide
CID 80709861
2-chloro-N-(3-fluoro-4-pyridinyl)quinoline-4-carboxamide
CID 103874447
N-(2,2-dimethyl-1,3-benzodioxol-5-yl)-2-piperidin-1-ylsulfonylbenzamide
CID 55727718

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The IUPAC name of 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide (CID 55799712) is 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide is CC1(C)Oc2ccc(NC(=O)c3cc(Cl)nc4ccccc34)cc2O1.
What is the InChIKey of 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
The InChIKey is VSDUYJMKNSUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-19(2)24-15-8-7-11(9-16(15)25-19)21-18(23)13-10-17(20)22-14-6-4-3-5-12(13)14/h3-10H,1-2H3,(H,21,23).
What are the key properties of 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide?
2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide has a molecular weight of 354.79 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)quinoline-4-carboxamide is sourced from PubChem (CID 55799712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).