2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride

C19H28Cl2N2O — CID 119636544

IUPAC2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC2CCC(C1)N2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H27ClN2O.ClH/c1-3-19(4-2,14-5-7-15(20)8-6-14)18(23)22-12-11-16-9-10-17(13-22)21-16;/h5-8,16-17,21H,3-4,9-13H2,1-2H3;1H
InChIKeyXBUKGIPGWUGUPX-UHFFFAOYSA-N
MW371.35 g/mol
LogP4.17
Rot. Bonds4

About 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride

2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride (PubChem CID 119636544) has the molecular formula C19H28Cl2N2O and a molecular weight of 371.35 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride
PubChem CID119636544
Molecular FormulaC19H28Cl2N2O
Molecular Weight371.35 g/mol
Exact Mass370.16
IUPAC Name2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC2CCC(C1)N2)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C19H27ClN2O.ClH/c1-3-19(4-2,14-5-7-15(20)8-6-14)18(23)22-12-11-16-9-10-17(13-22)21-16;/h5-8,16-17,21H,3-4,9-13H2,1-2H3;1H
InChIKeyXBUKGIPGWUGUPX-UHFFFAOYSA-N
XLogP4.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride with MolForge

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Related Compounds

2-(4-chlorophenyl)-2-ethyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119561279
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
CID 119662657
3-(3-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-dimethylpropan-1-one
CID 119635982
[1-(4-chlorophenyl)cyclopropyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119636111
2-(4-chlorophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119635542
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
4-chloro-N-[1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methyl-1-oxopentan-2-yl]benzamide
CID 119634860
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
[4-(4-chlorophenyl)-2-fluorophenyl]-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119638856
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2,2-trifluoroethanone
CID 81482887
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
2-ethyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylbutan-1-one;hydrochloride
CID 119539919

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride?
The IUPAC name of 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride (CID 119636544) is 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride.
What is the SMILES notation for 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride?
The canonical SMILES for 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride is CCC(CC)(C(=O)N1CCC2CCC(C1)N2)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride?
The InChIKey is XBUKGIPGWUGUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O.ClH/c1-3-19(4-2,14-5-7-15(20)8-6-14)18(23)22-12-11-16-9-10-17(13-22)21-16;/h5-8,16-17,21H,3-4,9-13H2,1-2H3;1H.
What are the key properties of 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride?
2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride has a molecular weight of 371.35 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119636544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).