1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride

C18H27ClN2O2 — CID 119927271

IUPAC1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
SMILESCCOc1ccc(C(C)=O)cc1CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-3-22-18-7-4-14(13(2)21)10-15(18)11-20-9-8-16-5-6-17(12-20)19-16;/h4,7,10,16-17,19H,3,5-6,8-9,11-12H2,1-2H3;1H
InChIKeyTUMBXVOCKFZNPE-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.04
Rot. Bonds5

About 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride

1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride (PubChem CID 119927271) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
PubChem CID119927271
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride
SMILESCCOc1ccc(C(C)=O)cc1CN1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-3-22-18-7-4-14(13(2)21)10-15(18)11-20-9-8-16-5-6-17(12-20)19-16;/h4,7,10,16-17,19H,3,5-6,8-9,11-12H2,1-2H3;1H
InChIKeyTUMBXVOCKFZNPE-UHFFFAOYSA-N
XLogP3.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride with MolForge

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Related Compounds

1-[(5-acetyl-2-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903837
1-[4-ethoxy-3-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenyl]ethanone;hydrochloride
CID 119927768
1-[3-(azepan-1-ylmethyl)-4-ethoxyphenyl]ethanone
CID 60644688
3-[(2-methoxy-5-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927453
3-[(5-chloro-2-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 119927486
1-[3-[(2,6-dimethylpiperazin-1-yl)methyl]-4-ethoxyphenyl]ethanone
CID 63911813
1-[3-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 112769273
1-[4-methoxy-3-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]ethanone
CID 64596974
1-[3-[[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]methyl]-4-ethoxyphenyl]ethanone
CID 120761567
1-[4-ethoxy-3-[(2-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methyl]phenyl]ethanone
CID 167957058
1-[4-methoxy-3-[(4-propan-2-ylpiperidin-1-yl)methyl]phenyl]ethanone
CID 103714072
1-[3-[(4-ethylpiperazin-1-yl)methyl]-4-methoxyphenyl]ethanone
CID 43218731

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride?
The IUPAC name of 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride (CID 119927271) is 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride is CCOc1ccc(C(C)=O)cc1CN1CCC2CCC(C1)N2.Cl.
What is the InChIKey of 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride?
The InChIKey is TUMBXVOCKFZNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-3-22-18-7-4-14(13(2)21)10-15(18)11-20-9-8-16-5-6-17(12-20)19-16;/h4,7,10,16-17,19H,3,5-6,8-9,11-12H2,1-2H3;1H.
What are the key properties of 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride?
1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-4-ethoxyphenyl]ethanone;hydrochloride is sourced from PubChem (CID 119927271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).