6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

C19H21ClN2O3 — CID 29135959

IUPAC6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCN1CCN([C@H](c2ccc(Cl)cc2)c2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C19H21ClN2O3/c1-21-6-8-22(9-7-21)19(13-2-4-14(20)5-3-13)15-10-17-18(11-16(15)23)25-12-24-17/h2-5,10-11,19,23H,6-9,12H2,1H3/t19-/m1/s1
InChIKeyFUQZAMYSHUCXCK-LJQANCHMSA-N
MW360.84 g/mol
LogP3.11
Rot. Bonds3

About 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 29135959) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID29135959
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Name6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCN1CCN([C@H](c2ccc(Cl)cc2)c2cc3c(cc2O)OCO3)CC1
InChIInChI=1S/C19H21ClN2O3/c1-21-6-8-22(9-7-21)19(13-2-4-14(20)5-3-13)15-10-17-18(11-16(15)23)25-12-24-17/h2-5,10-11,19,23H,6-9,12H2,1H3/t19-/m1/s1
InChIKeyFUQZAMYSHUCXCK-LJQANCHMSA-N
XLogP3.11
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

6-[(R)-(4-fluorophenyl)-[4-[(R)-(4-fluorophenyl)-(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 92573449
6-[(S)-(4-methoxyphenyl)-piperidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 680439
6-[(S)-(4-fluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 92857334
1-[bis(4-chlorophenyl)methyl]-4-methylpiperazine;dihydrochloride
CID 3065514
6-[(2-chlorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 42651183
6-[(3-methoxyphenyl)-pyrrolidin-1-ylmethyl]-1,3-benzodioxol-5-ol
CID 5135683
6-[(3,5-difluorophenyl)-morpholin-4-ylmethyl]-1,3-benzodioxol-5-ol
CID 2795633
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-chlorobenzamide
CID 7285972
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-[1-benzofuran-2-yl-(4-chlorophenyl)methyl]-4-methylpiperazine
CID 13048632
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653

Frequently Asked Questions

What is the IUPAC name of 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 29135959) is 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is CN1CCN([C@H](c2ccc(Cl)cc2)c2cc3c(cc2O)OCO3)CC1.
What is the InChIKey of 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is FUQZAMYSHUCXCK-LJQANCHMSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-21-6-8-22(9-7-21)19(13-2-4-14(20)5-3-13)15-10-17-18(11-16(15)23)25-12-24-17/h2-5,10-11,19,23H,6-9,12H2,1H3/t19-/m1/s1.
What are the key properties of 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 360.84 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(R)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 29135959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).