2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide

C19H27BrN2O3 — CID 17488975

IUPAC2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide
SMILESCN(C)C1(CNC(=O)Cc2cc3c(cc2Br)OCCO3)CCCCC1
InChIInChI=1S/C19H27BrN2O3/c1-22(2)19(6-4-3-5-7-19)13-21-18(23)11-14-10-16-17(12-15(14)20)25-9-8-24-16/h10,12H,3-9,11,13H2,1-2H3,(H,21,23)
InChIKeyPGRBTWWEKIYSSL-UHFFFAOYSA-N
MW411.34 g/mol
LogP3.14
Rot. Bonds5

About 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide

2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide (PubChem CID 17488975) has the molecular formula C19H27BrN2O3 and a molecular weight of 411.34 g/mol. Its IUPAC name is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide.

Molecular Properties

Compound Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide
PubChem CID17488975
Molecular FormulaC19H27BrN2O3
Molecular Weight411.34 g/mol
Exact Mass410.12
IUPAC Name2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide
SMILESCN(C)C1(CNC(=O)Cc2cc3c(cc2Br)OCCO3)CCCCC1
InChIInChI=1S/C19H27BrN2O3/c1-22(2)19(6-4-3-5-7-19)13-21-18(23)11-14-10-16-17(12-15(14)20)25-9-8-24-16/h10,12H,3-9,11,13H2,1-2H3,(H,21,23)
InChIKeyPGRBTWWEKIYSSL-UHFFFAOYSA-N
XLogP3.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide with MolForge

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Related Compounds

1-[[(6-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 31559165
2-(4-chlorophenyl)-N-[[1-(dimethylamino)cycloheptyl]methyl]acetamide
CID 16625893
2-(4-chlorophenyl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide;hydrochloride
CID 20995022
5-bromo-N-[[1-(dimethylamino)cyclohexyl]methyl]furan-2-carboxamide
CID 17010723
2-bromo-N-[[1-(dimethylamino)cycloheptyl]methyl]-4-fluorobenzamide
CID 18165149
4-bromo-N-[[1-(dimethylamino)cycloheptyl]methyl]-2-fluorobenzamide
CID 18165179
N-[[1-(dimethylamino)cyclopentyl]methyl]-3-oxobutanamide
CID 83109875
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylacetamide
CID 17489362
N,N'-bis[[1-(dimethylamino)cyclohexyl]methyl]-3-methylpentanediamide
CID 167805292
N-[[1-(dimethylamino)cyclohexyl]methyl]-2-(2-oxo-1H-quinolin-3-yl)acetamide
CID 47078205
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylcyclohexyl)acetamide
CID 55406857
3-bromo-5-chloro-N-[[1-(dimethylamino)cyclohexyl]methyl]benzamide
CID 107952216

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide?
The IUPAC name of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide (CID 17488975) is 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide.
What is the SMILES notation for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide?
The canonical SMILES for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide is CN(C)C1(CNC(=O)Cc2cc3c(cc2Br)OCCO3)CCCCC1.
What is the InChIKey of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide?
The InChIKey is PGRBTWWEKIYSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O3/c1-22(2)19(6-4-3-5-7-19)13-21-18(23)11-14-10-16-17(12-15(14)20)25-9-8-24-16/h10,12H,3-9,11,13H2,1-2H3,(H,21,23).
What are the key properties of 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide?
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide has a molecular weight of 411.34 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[1-(dimethylamino)cyclohexyl]methyl]acetamide is sourced from PubChem (CID 17488975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).