2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride

C21H33ClN2O4 — CID 119820820

IUPAC2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride
SMILESCOc1cc(OC)cc(OCCCN(C)C(=O)CC2CC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-23(21(24)11-15-9-16-5-6-17(10-15)22-16)7-4-8-27-20-13-18(25-2)12-19(14-20)26-3;/h12-17,22H,4-11H2,1-3H3;1H
InChIKeyGOLIDFFKHXLKPK-UHFFFAOYSA-N
MW412.96 g/mol
LogP3.27
Rot. Bonds9

About 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride (PubChem CID 119820820) has the molecular formula C21H33ClN2O4 and a molecular weight of 412.96 g/mol. Its IUPAC name is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride.

Molecular Properties

Compound Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride
PubChem CID119820820
Molecular FormulaC21H33ClN2O4
Molecular Weight412.96 g/mol
Exact Mass412.21
IUPAC Name2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride
SMILESCOc1cc(OC)cc(OCCCN(C)C(=O)CC2CC3CCC(C2)N3)c1.Cl
InChIInChI=1S/C21H32N2O4.ClH/c1-23(21(24)11-15-9-16-5-6-17(10-15)22-16)7-4-8-27-20-13-18(25-2)12-19(14-20)26-3;/h12-17,22H,4-11H2,1-3H3;1H
InChIKeyGOLIDFFKHXLKPK-UHFFFAOYSA-N
XLogP3.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.96
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3-chlorophenoxy)propyl]-N-methylacetamide;hydrochloride
CID 119739734
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-(2-phenoxyethyl)acetamide;hydrochloride
CID 119680859
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide;hydrochloride
CID 119695313
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(3,5-dimethoxyphenoxy)ethyl]acetamide;hydrochloride
CID 119822623
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(dimethylamino)propyl]-N-methylacetamide
CID 79615612
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-methyl-N-pentylacetamide
CID 79607336
N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119820838
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[2-(4-fluorophenoxy)ethyl]-N-(2-methoxyethyl)acetamide;hydrochloride
CID 119779579
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]-N-methylacetamide;hydrochloride
CID 119800610
3-amino-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylcyclohexane-1-carboxamide
CID 119820809
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-[[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-methylamino]acetic acid
CID 79607520

Frequently Asked Questions

What is the IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride?
The IUPAC name of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride (CID 119820820) is 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride.
What is the SMILES notation for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride?
The canonical SMILES for 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride is COc1cc(OC)cc(OCCCN(C)C(=O)CC2CC3CCC(C2)N3)c1.Cl.
What is the InChIKey of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride?
The InChIKey is GOLIDFFKHXLKPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4.ClH/c1-23(21(24)11-15-9-16-5-6-17(10-15)22-16)7-4-8-27-20-13-18(25-2)12-19(14-20)26-3;/h12-17,22H,4-11H2,1-3H3;1H.
What are the key properties of 2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride?
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride has a molecular weight of 412.96 g/mol, XLogP of 3.27, 9 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-[3-(3,5-dimethoxyphenoxy)propyl]-N-methylacetamide;hydrochloride is sourced from PubChem (CID 119820820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).