[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H21ClN2O5 — CID 9483682

IUPAC[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21ClN2O5/c22-16-2-1-3-17(13-16)23-6-8-24(9-7-23)20(25)14-29-21(26)15-4-5-18-19(12-15)28-11-10-27-18/h1-5,12-13H,6-11,14H2
InChIKeyGEBHCOONLOSIME-UHFFFAOYSA-N
MW416.86 g/mol
LogP2.62
Rot. Bonds4

About [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 9483682) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID9483682
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H21ClN2O5/c22-16-2-1-3-17(13-16)23-6-8-24(9-7-23)20(25)14-29-21(26)15-4-5-18-19(12-15)28-11-10-27-18/h1-5,12-13H,6-11,14H2
InChIKeyGEBHCOONLOSIME-UHFFFAOYSA-N
XLogP2.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] naphthalene-2-carboxylate
CID 9018392
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341308
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 55403110
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 56504292
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 55398209
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 8886506
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23859997
[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580378
[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201324
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 9203423
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(4-phenylpiperazin-1-yl)pentane-1,5-dione
CID 110344553

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 9483682) is [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is O=C(OCC(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is GEBHCOONLOSIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O5/c22-16-2-1-3-17(13-16)23-6-8-24(9-7-23)20(25)14-29-21(26)15-4-5-18-19(12-15)28-11-10-27-18/h1-5,12-13H,6-11,14H2.
What are the key properties of [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 9483682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).