[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride

C21H26ClNO4 — CID 110174092

IUPAC[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride
SMILESCOc1ccc(C(O)C2CCCC[NH+]2Cc2ccc3c(c2)OCO3)cc1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-24-17-8-6-16(7-9-17)21(23)18-4-2-3-11-22(18)13-15-5-10-19-20(12-15)26-14-25-19;/h5-10,12,18,21,23H,2-4,11,13-14H2,1H3;1H
InChIKeySYHMTMIEOKPREG-UHFFFAOYSA-N
MW391.90 g/mol
LogP-0.90
Rot. Bonds5

About [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride

[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride (PubChem CID 110174092) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride.

Molecular Properties

Compound Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride
PubChem CID110174092
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC Name[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride
SMILESCOc1ccc(C(O)C2CCCC[NH+]2Cc2ccc3c(c2)OCO3)cc1.[Cl-]
InChIInChI=1S/C21H25NO4.ClH/c1-24-17-8-6-16(7-9-17)21(23)18-4-2-3-11-22(18)13-15-5-10-19-20(12-15)26-14-25-19;/h5-10,12,18,21,23H,2-4,11,13-14H2,1H3;1H
InChIKeySYHMTMIEOKPREG-UHFFFAOYSA-N
XLogP-0.90
TPSA52.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
2-[1,3-benzodioxol-5-ylmethyl-(2-chloroacetyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809795
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1S)-2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]furan-2-carboxamide
CID 1469256
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93163983
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8831363

Frequently Asked Questions

What is the IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride?
The IUPAC name of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride (CID 110174092) is [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride.
What is the SMILES notation for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride?
The canonical SMILES for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride is COc1ccc(C(O)C2CCCC[NH+]2Cc2ccc3c(c2)OCO3)cc1.[Cl-].
What is the InChIKey of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride?
The InChIKey is SYHMTMIEOKPREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-24-17-8-6-16(7-9-17)21(23)18-4-2-3-11-22(18)13-15-5-10-19-20(12-15)26-14-25-19;/h5-10,12,18,21,23H,2-4,11,13-14H2,1H3;1H.
What are the key properties of [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride?
[1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride has a molecular weight of 391.90 g/mol, XLogP of -0.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1,3-benzodioxol-5-ylmethyl)piperidin-1-ium-2-yl]-(4-methoxyphenyl)methanol chloride is sourced from PubChem (CID 110174092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).