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

C19H22ClN2O3+ — CID 9028151

IUPAC2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C19H21ClN2O3/c20-15-11-14(12-18-19(15)25-10-9-24-18)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1
InChIKeyVDGFZGAXFVBQDZ-UHFFFAOYSA-O
MW361.85 g/mol
LogP1.72
Rot. Bonds3

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

2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol (PubChem CID 9028151) has the molecular formula C19H22ClN2O3+ and a molecular weight of 361.85 g/mol. Its IUPAC name is 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol.

Molecular Properties

Compound Name2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
PubChem CID9028151
Molecular FormulaC19H22ClN2O3+
Molecular Weight361.85 g/mol
Exact Mass361.13
IUPAC Name2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
SMILESOc1ccccc1N1CC[NH+](Cc2cc(Cl)c3c(c2)OCCO3)CC1
InChIInChI=1S/C19H21ClN2O3/c20-15-11-14(12-18-19(15)25-10-9-24-18)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1
InChIKeyVDGFZGAXFVBQDZ-UHFFFAOYSA-O
XLogP1.72
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.85
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-pyridin-1-ium-2-ylpiperazin-1-ium
CID 9035516
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-(3-methoxyphenyl)piperazin-1-ium
CID 9029221
2-[4-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529045
2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8529078
2-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]phenol
CID 8528521
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(2,3-dihydroindol-1-yl)ethanone
CID 51277451
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(2-morpholin-4-ylphenyl)methyl]ethanamine
CID 119110351
1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 7060487
4-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-1-yl]phenol
CID 9027604
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]acetamide
CID 56517413
(2S)-1-[2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetyl]-2,3-dihydroindole-2-carboxamide
CID 51129098
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 43062745

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The IUPAC name of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol (CID 9028151) is 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol.
What is the SMILES notation for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The canonical SMILES for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol is Oc1ccccc1N1CC[NH+](Cc2cc(Cl)c3c(c2)OCCO3)CC1.
What is the InChIKey of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
The InChIKey is VDGFZGAXFVBQDZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21ClN2O3/c20-15-11-14(12-18-19(15)25-10-9-24-18)13-21-5-7-22(8-6-21)16-3-1-2-4-17(16)23/h1-4,11-12,23H,5-10,13H2/p+1.
What are the key properties of 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol?
2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol has a molecular weight of 361.85 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperazin-4-ium-1-yl]phenol is sourced from PubChem (CID 9028151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).