2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride

C20H31ClN2O3S — CID 119800610

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)c(SC)cc1OC.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-22(20(23)9-13-7-15-5-6-16(8-13)21-15)12-14-10-17(24-2)18(25-3)11-19(14)26-4;/h10-11,13,15-16,21H,5-9,12H2,1-4H3;1H
InChIKeyLNVWTJWCAPZNDT-UHFFFAOYSA-N
MW415.00 g/mol
LogP3.73
Rot. Bonds7

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride (PubChem CID 119800610) has the molecular formula C20H31ClN2O3S and a molecular weight of 415.00 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
PubChem CID119800610
Molecular FormulaC20H31ClN2O3S
Molecular Weight415.00 g/mol
Exact Mass414.17
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
SMILESCOc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)c(SC)cc1OC.Cl
InChIInChI=1S/C20H30N2O3S.ClH/c1-22(20(23)9-13-7-15-5-6-16(8-13)21-15)12-14-10-17(24-2)18(25-3)11-19(14)26-4;/h10-11,13,15-16,21H,5-9,12H2,1-4H3;1H
InChIKeyLNVWTJWCAPZNDT-UHFFFAOYSA-N
XLogP3.73
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119800594
4-amino-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylbutanamide
CID 119333284
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride
CID 119820820
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[4-(difluoromethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119681824
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(3-hydroxyphenyl)methyl]-N-methylacetamide
CID 79610332
(2R,3S)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethylmorpholine-3-carboxamide;hydrochloride
CID 120934675
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4-bromophenyl)methyl]-N-methylacetamide
CID 79610089
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide;dihydrochloride
CID 119864909
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119800612
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-N-methylacetamide;hydrochloride
CID 119740725
2-(cyclopropylmethylamino)-N-[(3-methoxy-4-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119759990
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-4-(methoxymethyl)-N-methylpiperidine-4-carboxamide
CID 120635543

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride (CID 119800610) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride is COc1cc(CN(C)C(=O)CC2CC3CCC(C2)N3)c(SC)cc1OC.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride?
The InChIKey is LNVWTJWCAPZNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S.ClH/c1-22(20(23)9-13-7-15-5-6-16(8-13)21-15)12-14-10-17(24-2)18(25-3)11-19(14)26-4;/h10-11,13,15-16,21H,5-9,12H2,1-4H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride has a molecular weight of 415.00 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119800610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).