1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

C18H26N2O2 — CID 133119220

IUPAC1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCOc1ccccc1CN1C[C@@H]2CC[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H26N2O2/c1-3-22-18-7-5-4-6-16(18)12-20-11-15-8-9-17(20)13-19(10-15)14(2)21/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyKFAXBBIQMLIBNO-WBVHZDCISA-N
MW302.42 g/mol
LogP2.53
Rot. Bonds4

About 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone

1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (PubChem CID 133119220) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
PubChem CID133119220
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
SMILESCCOc1ccccc1CN1C[C@@H]2CC[C@H]1CN(C(C)=O)C2
InChIInChI=1S/C18H26N2O2/c1-3-22-18-7-5-4-6-16(18)12-20-11-15-8-9-17(20)13-19(10-15)14(2)21/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m1/s1
InChIKeyKFAXBBIQMLIBNO-WBVHZDCISA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[(1R,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]phenoxy]acetic acid
CID 72864892
1-[(1S,5S)-6-[(5-chloro-2,4-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133133957
1-[(1R,5R)-6-[(3-phenylmethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 72898667
(1R,5S)-3-methyl-6-[[2-(2-piperidin-1-ylethoxy)phenyl]methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 133133786
4-[(2-ethoxyphenyl)methyl]-1,4-diazabicyclo[3.2.1]octane
CID 154772261
1-[(1S,5R)-3-acetyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyphenyl)ethanone
CID 72920744
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
1-[(1R,5R)-6-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 135112011
(1R,5R)-N,N-dimethyl-6-(quinolin-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 72858014
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
methyl 1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 115971497
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The IUPAC name of 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone (CID 133119220) is 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone.
What is the SMILES notation for 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The canonical SMILES for 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is CCOc1ccccc1CN1C[C@@H]2CC[C@H]1CN(C(C)=O)C2.
What is the InChIKey of 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
The InChIKey is KFAXBBIQMLIBNO-WBVHZDCISA-N. The full InChI is InChI=1S/C18H26N2O2/c1-3-22-18-7-5-4-6-16(18)12-20-11-15-8-9-17(20)13-19(10-15)14(2)21/h4-7,15,17H,3,8-13H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone?
1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone has a molecular weight of 302.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S)-6-[(2-ethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone is sourced from PubChem (CID 133119220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).