1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride

C19H27ClN2O3 — CID 119639024

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C19H26N2O3.ClH/c1-2-24-17-7-3-14(4-8-17)18(22)9-10-19(23)21-12-11-15-5-6-16(13-21)20-15;/h3-4,7-8,15-16,20H,2,5-6,9-13H2,1H3;1H
InChIKeyAFUJTPANUFDVIY-UHFFFAOYSA-N
MW366.89 g/mol
LogP2.82
Rot. Bonds6

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride (PubChem CID 119639024) has the molecular formula C19H27ClN2O3 and a molecular weight of 366.89 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
PubChem CID119639024
Molecular FormulaC19H27ClN2O3
Molecular Weight366.89 g/mol
Exact Mass366.17
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
SMILESCCOc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1.Cl
InChIInChI=1S/C19H26N2O3.ClH/c1-2-24-17-7-3-14(4-8-17)18(22)9-10-19(23)21-12-11-15-5-6-16(13-21)20-15;/h3-4,7-8,15-16,20H,2,5-6,9-13H2,1H3;1H
InChIKeyAFUJTPANUFDVIY-UHFFFAOYSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride with MolForge

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Related Compounds

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119634878
1-(4-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119376549
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 119637490
1-[4-(1-aminoethyl)piperidin-1-yl]-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride
CID 119520572
1-(3-aminopiperidin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 119381396
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(3-fluoro-4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119635965
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 119635690
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-fluorophenoxy)butan-1-one;hydrochloride
CID 119636236
methyl 1-[4-(4-ethoxyphenyl)-4-oxobutanoyl]piperidine-4-carboxylate
CID 4800489
1-(4-acetylpiperazin-1-yl)-4-(4-ethoxyphenyl)butane-1,4-dione
CID 78777689
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(2,3-dihydro-1H-inden-5-yl)butane-1,4-dione;hydrochloride
CID 119635722
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(4-fluorophenoxy)propan-1-one
CID 119636122

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride (CID 119639024) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride is CCOc1ccc(C(=O)CCC(=O)N2CCC3CCC(C2)N3)cc1.Cl.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride?
The InChIKey is AFUJTPANUFDVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3.ClH/c1-2-24-17-7-3-14(4-8-17)18(22)9-10-19(23)21-12-11-15-5-6-16(13-21)20-15;/h3-4,7-8,15-16,20H,2,5-6,9-13H2,1H3;1H.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-(4-ethoxyphenyl)butane-1,4-dione;hydrochloride is sourced from PubChem (CID 119639024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).