[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

C21H33N3O2 — CID 155551061

IUPAC[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)cc1
InChIInChI=1S/C21H33N3O2/c1-4-22(5-2)19-10-7-18(8-11-19)21(25)24-15-17-6-9-20(16-24)23(14-17)12-13-26-3/h7-8,10-11,17,20H,4-6,9,12-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyCEODNMVVAAKLMA-PXNSSMCTSA-N
MW359.51 g/mol
LogP2.72
Rot. Bonds7

About [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone

[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (PubChem CID 155551061) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.

Molecular Properties

Compound Name[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
PubChem CID155551061
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
SMILESCCN(CC)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)cc1
InChIInChI=1S/C21H33N3O2/c1-4-22(5-2)19-10-7-18(8-11-19)21(25)24-15-17-6-9-20(16-24)23(14-17)12-13-26-3/h7-8,10-11,17,20H,4-6,9,12-16H2,1-3H3/t17-,20-/m0/s1
InChIKeyCEODNMVVAAKLMA-PXNSSMCTSA-N
XLogP2.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzenesulfonamide
CID 70775412
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-methyl-1-propylpyrazol-4-yl)methanone
CID 133122822
(1-ethyl-5-methylpyrazol-3-yl)-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 133110292
1-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(N-methylanilino)ethanone
CID 133121946
(1-benzylpyrazol-4-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 70746241
[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(4-methyl-2-phenylpyrimidin-5-yl)methanone
CID 133126077
1-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(2-methylphenyl)propan-1-one
CID 70704394
(6-chloro-3-fluoroimidazo[1,2-a]pyridin-2-yl)-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72932163
[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 72860786
(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

Frequently Asked Questions

What is the IUPAC name of [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The IUPAC name of [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone (CID 155551061) is [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone.
What is the SMILES notation for [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The canonical SMILES for [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is CCN(CC)c1ccc(C(=O)N2C[C@H]3CC[C@@H](C2)N(CCOC)C3)cc1.
What is the InChIKey of [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
The InChIKey is CEODNMVVAAKLMA-PXNSSMCTSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-4-22(5-2)19-10-7-18(8-11-19)21(25)24-15-17-6-9-20(16-24)23(14-17)12-13-26-3/h7-8,10-11,17,20H,4-6,9,12-16H2,1-3H3/t17-,20-/m0/s1.
What are the key properties of [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone?
[4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone has a molecular weight of 359.51 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylamino)phenyl]-[(1S,5S)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone is sourced from PubChem (CID 155551061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).