(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

C20H29N2O3S+ — CID 2336265

IUPAC(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCCOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2cccs2)CC1
InChIInChI=1S/C20H28N2O3S/c1-2-25-20-8-4-3-7-19(20)22-11-9-21(10-12-22)14-17(23)15-24-16-18-6-5-13-26-18/h3-8,13,17,23H,2,9-12,14-16H2,1H3/p+1/t17-/m1/s1
InChIKeyVXJJPKRBBMPKFF-QGZVFWFLSA-O
MW377.53 g/mol
LogP1.43
Rot. Bonds9

About (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol

(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (PubChem CID 2336265) has the molecular formula C20H29N2O3S+ and a molecular weight of 377.53 g/mol. Its IUPAC name is (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
PubChem CID2336265
Molecular FormulaC20H29N2O3S+
Molecular Weight377.53 g/mol
Exact Mass377.19
IUPAC Name(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
SMILESCCOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2cccs2)CC1
InChIInChI=1S/C20H28N2O3S/c1-2-25-20-8-4-3-7-19(20)22-11-9-21(10-12-22)14-17(23)15-24-16-18-6-5-13-26-18/h3-8,13,17,23H,2,9-12,14-16H2,1H3/p+1/t17-/m1/s1
InChIKeyVXJJPKRBBMPKFF-QGZVFWFLSA-O
XLogP1.43
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7070607
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-propan-2-yloxypropan-2-ol
CID 4744347
1-(2-methylphenyl)-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 6983170
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R)-1-phenylpropoxy]propan-2-ol
CID 7124558
(2R)-1-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 100842036
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 7058734
1-(3,4-dihydro-2H-quinolin-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86912362
1-(2-ethoxyphenyl)-4-[(4-methoxy-3-methylphenyl)methyl]piperazin-4-ium
CID 6940003
(2R)-1-(2-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6959952

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol (CID 2336265) is (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is CCOc1ccccc1N1CC[NH+](C[C@@H](O)COCc2cccs2)CC1.
What is the InChIKey of (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
The InChIKey is VXJJPKRBBMPKFF-QGZVFWFLSA-O. The full InChI is InChI=1S/C20H28N2O3S/c1-2-25-20-8-4-3-7-19(20)22-11-9-21(10-12-22)14-17(23)15-24-16-18-6-5-13-26-18/h3-8,13,17,23H,2,9-12,14-16H2,1H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol?
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol has a molecular weight of 377.53 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-3-(thiophen-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 2336265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).