2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide

C21H25ClN2O3 — CID 8810048

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H25ClN2O3/c1-3-8-24(12-20(25)23-19-7-5-4-6-15(19)2)11-16-9-18(22)10-17-13-26-14-27-21(16)17/h4-7,9-10H,3,8,11-14H2,1-2H3,(H,23,25)
InChIKeyYIZAMSRFQQTELK-UHFFFAOYSA-N
MW388.90 g/mol
LogP4.37
Rot. Bonds7

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide (PubChem CID 8810048) has the molecular formula C21H25ClN2O3 and a molecular weight of 388.90 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
PubChem CID8810048
Molecular FormulaC21H25ClN2O3
Molecular Weight388.90 g/mol
Exact Mass388.16
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
SMILESCCCN(CC(=O)Nc1ccccc1C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C21H25ClN2O3/c1-3-8-24(12-20(25)23-19-7-5-4-6-15(19)2)11-16-9-18(22)10-17-13-26-14-27-21(16)17/h4-7,9-10H,3,8,11-14H2,1-2H3,(H,23,25)
InChIKeyYIZAMSRFQQTELK-UHFFFAOYSA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.90
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8791765
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
7-chloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 31975764
2-[(2-chloroquinolin-3-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810094
N-(4-chlorophenyl)-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 9038956
2-[(2-bromo-4-fluorophenyl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 30794360
3,5-dichloro-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 38684187
N-[2-(2-methylanilino)-2-oxoethyl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 25163517
2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]-N-phenylacetamide
CID 9038815
N-[2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phenyl]-3,3-dimethylbutanamide
CID 10173061
N-(1-ethylpiperidin-4-yl)-2-[[2-(2-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 78816923
2-(dibutylamino)-N-(2-methylphenyl)acetamide;hydrochloride
CID 3026049

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide (CID 8810048) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide is CCCN(CC(=O)Nc1ccccc1C)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide?
The InChIKey is YIZAMSRFQQTELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O3/c1-3-8-24(12-20(25)23-19-7-5-4-6-15(19)2)11-16-9-18(22)10-17-13-26-14-27-21(16)17/h4-7,9-10H,3,8,11-14H2,1-2H3,(H,23,25).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide has a molecular weight of 388.90 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 8810048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).