(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane

C17H26N2O — CID 155220705

IUPAC(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2C[C@@H]3CC(C)(C)C2CCN3)cc1
InChIInChI=1S/C17H26N2O/c1-4-20-15-7-5-14(6-8-15)19-12-13-11-17(2,3)16(19)9-10-18-13/h5-8,13,16,18H,4,9-12H2,1-3H3/t13-,16?/m0/s1
InChIKeyUCVZNUWNGGHFGY-KNVGNIICSA-N
MW274.41 g/mol
LogP3.05
Rot. Bonds3

About (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane

(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane (PubChem CID 155220705) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
PubChem CID155220705
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane
SMILESCCOc1ccc(N2C[C@@H]3CC(C)(C)C2CCN3)cc1
InChIInChI=1S/C17H26N2O/c1-4-20-15-7-5-14(6-8-15)19-12-13-11-17(2,3)16(19)9-10-18-13/h5-8,13,16,18H,4,9-12H2,1-3H3/t13-,16?/m0/s1
InChIKeyUCVZNUWNGGHFGY-KNVGNIICSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(1S,5R)-6-(4-ethoxyphenyl)spiro[2,6-diazabicyclo[3.2.2]nonane-9,1'-cyclohexane]
CID 155211496
(6R,8R)-4-(4-ethoxyphenyl)-1,8-dimethyl-4,9-diazatricyclo[4.2.2.03,8]decane
CID 146613170
1-(4-ethoxyphenyl)-2,5-dimethylpiperazine
CID 64951879
(5S)-6-(4-ethoxyphenyl)-3-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane
CID 155627928
(1R)-6-(4-ethoxyphenyl)-9,9-dimethyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3,6-diazabicyclo[3.2.2]nonane
CID 138552251
1-(4-ethoxyphenyl)-2,5-di(propan-2-yl)piperazine
CID 64952074
1-(4-ethoxyphenyl)-2,5,5-trimethylpiperazine
CID 64930956
1-[6-(4-ethoxyphenyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]piperidine-4-carbonitrile
CID 148634843
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-N-(5-methyl-1H-pyrazol-3-yl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 142556060
(1S,5S)-6-(4-ethoxyphenyl)-N,N-bis(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 155220547
(5S)-6-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-9,9-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 158919810
9-(4-ethoxyphenyl)-N-(2-hydroxyethyl)-8,8-dimethyl-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
CID 155220578

Frequently Asked Questions

What is the IUPAC name of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane?
The IUPAC name of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane (CID 155220705) is (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane?
The canonical SMILES for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane is CCOc1ccc(N2C[C@@H]3CC(C)(C)C2CCN3)cc1.
What is the InChIKey of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane?
The InChIKey is UCVZNUWNGGHFGY-KNVGNIICSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-20-15-7-5-14(6-8-15)19-12-13-11-17(2,3)16(19)9-10-18-13/h5-8,13,16,18H,4,9-12H2,1-3H3/t13-,16?/m0/s1.
What are the key properties of (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane?
(1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane has a molecular weight of 274.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-(4-ethoxyphenyl)-9,9-dimethyl-2,6-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 155220705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).