(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C19H28N2O3 — CID 70705542

IUPAC(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCOc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1OCC
InChIInChI=1S/C19H28N2O3/c1-4-23-17-9-7-15(10-18(17)24-5-2)19(22)21-12-14-6-8-16(21)13-20(3)11-14/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyAAUVEYYNIQXKLY-GOEBONIOSA-N
MW332.44 g/mol
LogP2.65
Rot. Bonds5

About (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 70705542) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID70705542
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESCCOc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1OCC
InChIInChI=1S/C19H28N2O3/c1-4-23-17-9-7-15(10-18(17)24-5-2)19(22)21-12-14-6-8-16(21)13-20(3)11-14/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-,16+/m0/s1
InChIKeyAAUVEYYNIQXKLY-GOEBONIOSA-N
XLogP2.65
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone with MolForge

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Related Compounds

(3-chloro-4-methoxyphenyl)-[(1R,5S)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 133120771
(4-chloro-3-methylphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 70786453
4-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]benzenesulfonamide
CID 70722110
(3,4-diethoxyphenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348611
(3,4-diethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560243
1-(3,4-diethoxybenzoyl)piperidine-4-carboxamide
CID 976244
1-(3,4-diethoxybenzoyl)piperidine-4-carboxylic acid
CID 16771876
(3,4-diethoxyphenyl)-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 976266
[(1S,5R)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 70780531
(3,4-diethoxyphenyl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488249
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
2-azabicyclo[2.2.1]heptan-2-yl-(3-hydroxy-4-methoxyphenyl)methanone
CID 79601259

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 70705542) is (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is CCOc1ccc(C(=O)N2C[C@H]3CC[C@@H]2CN(C)C3)cc1OCC.
What is the InChIKey of (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is AAUVEYYNIQXKLY-GOEBONIOSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-4-23-17-9-7-15(10-18(17)24-5-2)19(22)21-12-14-6-8-16(21)13-20(3)11-14/h7,9-10,14,16H,4-6,8,11-13H2,1-3H3/t14-,16+/m0/s1.
What are the key properties of (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
(3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 332.44 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diethoxyphenyl)-[(1S,5R)-3-methyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 70705542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).