1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium

C20H24ClN2O3+ — CID 9029221

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOc1cccc(N2CC[NH+](Cc3cc(Cl)c4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C20H23ClN2O3/c1-24-17-4-2-3-16(13-17)23-7-5-22(6-8-23)14-15-11-18(21)20-19(12-15)25-9-10-26-20/h2-4,11-13H,5-10,14H2,1H3/p+1
InChIKeyZVAHBGHLICWOKV-UHFFFAOYSA-O
MW375.88 g/mol
LogP2.02
Rot. Bonds4

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium (PubChem CID 9029221) has the molecular formula C20H24ClN2O3+ and a molecular weight of 375.88 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium
PubChem CID9029221
Molecular FormulaC20H24ClN2O3+
Molecular Weight375.88 g/mol
Exact Mass375.15
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium
SMILESCOc1cccc(N2CC[NH+](Cc3cc(Cl)c4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C20H23ClN2O3/c1-24-17-4-2-3-16(13-17)23-7-5-22(6-8-23)14-15-11-18(21)20-19(12-15)25-9-10-26-20/h2-4,11-13H,5-10,14H2,1H3/p+1
InChIKeyZVAHBGHLICWOKV-UHFFFAOYSA-O
XLogP2.02
TPSA35.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium with MolForge

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Related Compounds

2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
CID 9028151
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 9035516
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415
2-(4-chlorophenyl)-4-[[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-1,3-thiazole
CID 8592232
N-(2,6-dichlorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2698435
1-(3-chlorophenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6937389
3-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 55472944
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
(2S)-1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 29233775
1-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-methylphenyl)piperazine
CID 18124656
4-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]butanoate
CID 28942731
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878732

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium (CID 9029221) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium is COc1cccc(N2CC[NH+](Cc3cc(Cl)c4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
The InChIKey is ZVAHBGHLICWOKV-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23ClN2O3/c1-24-17-4-2-3-16(13-17)23-7-5-22(6-8-23)14-15-11-18(21)20-19(12-15)25-9-10-26-20/h2-4,11-13H,5-10,14H2,1H3/p+1.
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium has a molecular weight of 375.88 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 9029221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).