2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

C16H21ClN2O3 — CID 78830027

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21ClN2O3/c1-18-3-2-4-19(6-5-18)15(20)11-12-9-13(17)16-14(10-12)21-7-8-22-16/h9-10H,2-8,11H2,1H3
InChIKeyNRKYEJLNLHLQCK-UHFFFAOYSA-N
MW324.81 g/mol
LogP1.82
Rot. Bonds2

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (PubChem CID 78830027) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
PubChem CID78830027
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
SMILESCN1CCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C16H21ClN2O3/c1-18-3-2-4-19(6-5-18)15(20)11-12-9-13(17)16-14(10-12)21-7-8-22-16/h9-10H,2-8,11H2,1H3
InChIKeyNRKYEJLNLHLQCK-UHFFFAOYSA-N
XLogP1.82
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
CID 134041986
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55445888
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119544338
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanone
CID 34227289
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 55887016
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(5-chloro-2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 55716574
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethanone
CID 55586865
4-[4-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55715809
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51262358
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 119410841
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethanone
CID 55446011
1-(4-amino-3,3-dimethylpiperidin-1-yl)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 120815209

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone (CID 78830027) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone is CN1CCCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is NRKYEJLNLHLQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-18-3-2-4-19(6-5-18)15(20)11-12-9-13(17)16-14(10-12)21-7-8-22-16/h9-10H,2-8,11H2,1H3.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 324.81 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 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-(4-methyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 78830027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).