2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride

C17H22Cl2N2O3 — CID 119636684

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H21ClN2O3.ClH/c18-14-7-11(8-15-17(14)23-6-5-22-15)9-16(21)20-4-3-12-1-2-13(10-20)19-12;/h7-8,12-13,19H,1-6,9-10H2;1H
InChIKeyDWTMIPBDPKJYKC-UHFFFAOYSA-N
MW373.28 g/mol
LogP2.43
Rot. Bonds2

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride (PubChem CID 119636684) has the molecular formula C17H22Cl2N2O3 and a molecular weight of 373.28 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
PubChem CID119636684
Molecular FormulaC17H22Cl2N2O3
Molecular Weight373.28 g/mol
Exact Mass372.10
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCC2CCC(C1)N2
InChIInChI=1S/C17H21ClN2O3.ClH/c18-14-7-11(8-15-17(14)23-6-5-22-15)9-16(21)20-4-3-12-1-2-13(10-20)19-12;/h7-8,12-13,19H,1-6,9-10H2;1H
InChIKeyDWTMIPBDPKJYKC-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
(2S)-4-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]morpholine-2-carboxylic acid
CID 125120631
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone;hydrochloride
CID 120815208
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(2-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119638440
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(2,6-dichlorophenyl)ethanone
CID 119638994
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(3,4,5-trimethoxyphenyl)ethanone;hydrochloride
CID 119638403
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 78830027
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[3-(phenoxymethyl)piperidin-1-yl]ethanone
CID 86971157
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone
CID 55493624

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride (CID 119636684) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride is Cl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)N1CCC2CCC(C1)N2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
The InChIKey is DWTMIPBDPKJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3.ClH/c18-14-7-11(8-15-17(14)23-6-5-22-15)9-16(21)20-4-3-12-1-2-13(10-20)19-12;/h7-8,12-13,19H,1-6,9-10H2;1H.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride has a molecular weight of 373.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride is sourced from PubChem (CID 119636684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).