1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone

C19H29N3O2 — CID 133121946

IUPAC1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)c1ccccc1)C2
InChIInChI=1S/C19H29N3O2/c1-20(17-6-4-3-5-7-17)15-19(23)22-13-16-8-9-18(14-22)21(12-16)10-11-24-2/h3-7,16,18H,8-15H2,1-2H3/t16-,18-/m0/s1
InChIKeyIXRHBJOEWJSHIU-WMZOPIPTSA-N
MW331.46 g/mol
LogP1.69
Rot. Bonds6

About 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone

1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone (PubChem CID 133121946) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
PubChem CID133121946
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
SMILESCOCCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)c1ccccc1)C2
InChIInChI=1S/C19H29N3O2/c1-20(17-6-4-3-5-7-17)15-19(23)22-13-16-8-9-18(14-22)21(12-16)10-11-24-2/h3-7,16,18H,8-15H2,1-2H3/t16-,18-/m0/s1
InChIKeyIXRHBJOEWJSHIU-WMZOPIPTSA-N
XLogP1.69
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
CID 70704394
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 155551061
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70746241
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
CID 72879463
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
(1R,5R)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70778530
(1S,5S)-6-(2-methoxyethyl)-N-(3-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133128721
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone?
The IUPAC name of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone (CID 133121946) is 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone.
What is the SMILES notation for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone?
The canonical SMILES for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone is COCCN1C[C@@H]2CC[C@H]1CN(C(=O)CN(C)c1ccccc1)C2.
What is the InChIKey of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone?
The InChIKey is IXRHBJOEWJSHIU-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-20(17-6-4-3-5-7-17)15-19(23)22-13-16-8-9-18(14-22)21(12-16)10-11-24-2/h3-7,16,18H,8-15H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone?
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone has a molecular weight of 331.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone is sourced from PubChem (CID 133121946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).