2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone

C19H21ClN2O3 — CID 110281488

IUPAC2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1COC2C=CC=CC2O1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O3/c20-14-5-7-15(8-6-14)21-9-11-22(12-10-21)19(23)18-13-24-16-3-1-2-4-17(16)25-18/h1-8,16-18H,9-13H2
InChIKeyGKUZIVYFEJDXFL-UHFFFAOYSA-N
MW360.84 g/mol
LogP2.27
Rot. Bonds2

About 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone

2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone (PubChem CID 110281488) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone
PubChem CID110281488
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone
SMILESO=C(C1COC2C=CC=CC2O1)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O3/c20-14-5-7-15(8-6-14)21-9-11-22(12-10-21)19(23)18-13-24-16-3-1-2-4-17(16)25-18/h1-8,16-18H,9-13H2
InChIKeyGKUZIVYFEJDXFL-UHFFFAOYSA-N
XLogP2.27
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866
2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 110280935
(1R,2S,3R,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100729921
(1R,2R,3S,4R)-3-[4-(4-chlorophenyl)piperazine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100706183
cis-(1R,2S)-2-[4-(4-chlorophenyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 7308003
[2-(4-chlorophenyl)cyclopropyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 18613656
1-[4-[4-(4-chlorophenyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 55969919
oxolan-2-yl-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078894
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
2-bromo-1-[4-(4-chlorophenyl)piperazin-1-yl]propan-1-one
CID 15786018
[4-(4-chlorophenyl)piperazin-1-yl]-(1,3-thiazolidin-4-yl)methanone;dihydrochloride
CID 119843595

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone (CID 110281488) is 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone is O=C(C1COC2C=CC=CC2O1)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
The InChIKey is GKUZIVYFEJDXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c20-14-5-7-15(8-6-14)21-9-11-22(12-10-21)19(23)18-13-24-16-3-1-2-4-17(16)25-18/h1-8,16-18H,9-13H2.
What are the key properties of 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone?
2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone has a molecular weight of 360.84 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,8a-tetrahydro-1,4-benzodioxin-3-yl-[4-(4-chlorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 110281488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).