(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C22H29N2O5+ — CID 7441857

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O5/c1-26-20-5-3-2-4-19(20)24-10-8-23(9-11-24)13-18(25)15-27-14-17-6-7-21-22(12-17)29-16-28-21/h2-7,12,18,25H,8-11,13-16H2,1H3/p+1/t18-/m1/s1
InChIKeyHGZOPKBXLASADY-GOSISDBHSA-O
MW401.48 g/mol
LogP0.71
Rot. Bonds8

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 7441857) has the molecular formula C22H29N2O5+ and a molecular weight of 401.48 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID7441857
Molecular FormulaC22H29N2O5+
Molecular Weight401.48 g/mol
Exact Mass401.21
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H28N2O5/c1-26-20-5-3-2-4-19(20)24-10-8-23(9-11-24)13-18(25)15-27-14-17-6-7-21-22(12-17)29-16-28-21/h2-7,12,18,25H,8-11,13-16H2,1H3/p+1/t18-/m1/s1
InChIKeyHGZOPKBXLASADY-GOSISDBHSA-O
XLogP0.71
TPSA64.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 4753659
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7441747
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 7389520

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 7441857) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1ccccc1N1CC[NH+](C[C@@H](O)COCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is HGZOPKBXLASADY-GOSISDBHSA-O. The full InChI is InChI=1S/C22H28N2O5/c1-26-20-5-3-2-4-19(20)24-10-8-23(9-11-24)13-18(25)15-27-14-17-6-7-21-22(12-17)29-16-28-21/h2-7,12,18,25H,8-11,13-16H2,1H3/p+1/t18-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 401.48 g/mol, XLogP of 0.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7441857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).