6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide

C21H19ClN2O3 — CID 31984219

IUPAC6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H19ClN2O3/c1-13-17(10-14-9-15(22)7-8-18(14)23-13)21(25)24(2)11-16-12-26-19-5-3-4-6-20(19)27-16/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyDESKGCRIZJBHSI-INIZCTEOSA-N
MW382.85 g/mol
LogP4.11
Rot. Bonds3

About 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide

6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide (PubChem CID 31984219) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
PubChem CID31984219
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide
SMILESCc1nc2ccc(Cl)cc2cc1C(=O)N(C)C[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H19ClN2O3/c1-13-17(10-14-9-15(22)7-8-18(14)23-13)21(25)24(2)11-16-12-26-19-5-3-4-6-20(19)27-16/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1
InChIKeyDESKGCRIZJBHSI-INIZCTEOSA-N
XLogP4.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbenzamide
CID 55329965
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-hydroxy-N-methylbenzamide
CID 93239747
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
4-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-nitrobenzamide
CID 51873110
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-difluoro-N-methylbenzamide
CID 51144824
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6-(2-fluorophenyl)-N,3-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 42933313
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxy-N-methylbenzamide
CID 51144792
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylfuran-2-carboxamide
CID 31984678
5-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-sulfamoylthiophene-3-carboxamide
CID 124877371

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The IUPAC name of 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide (CID 31984219) is 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The canonical SMILES for 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide is Cc1nc2ccc(Cl)cc2cc1C(=O)N(C)C[C@H]1COc2ccccc2O1.
What is the InChIKey of 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide?
The InChIKey is DESKGCRIZJBHSI-INIZCTEOSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-13-17(10-14-9-15(22)7-8-18(14)23-13)21(25)24(2)11-16-12-26-19-5-3-4-6-20(19)27-16/h3-10,16H,11-12H2,1-2H3/t16-/m0/s1.
What are the key properties of 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide?
6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide has a molecular weight of 382.85 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,2-dimethylquinoline-3-carboxamide is sourced from PubChem (CID 31984219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).