(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

C22H31N2O4+ — CID 7441747

IUPAC(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCOc1ccc(COC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-26-21-9-8-18(14-22(21)27-2)16-28-17-20(25)15-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14,20,25H,10-13,15-17H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCEDUJQFZMUOHJS-HXUWFJFHSA-O
MW387.50 g/mol
LogP0.99
Rot. Bonds9

About (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol

(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (PubChem CID 7441747) has the molecular formula C22H31N2O4+ and a molecular weight of 387.50 g/mol. Its IUPAC name is (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
PubChem CID7441747
Molecular FormulaC22H31N2O4+
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Name(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
SMILESCOc1ccc(COC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1OC
InChIInChI=1S/C22H30N2O4/c1-26-21-9-8-18(14-22(21)27-2)16-28-17-20(25)15-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14,20,25H,10-13,15-17H2,1-2H3/p+1/t20-/m1/s1
InChIKeyCEDUJQFZMUOHJS-HXUWFJFHSA-O
XLogP0.99
TPSA55.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
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-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-phenylpiperazin-1-ium
CID 7440782
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7329897
(2S)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[(2R,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120879
1-[(3,4-dimethoxyphenyl)methoxy]-3-morpholin-4-ylpropan-2-ol
CID 2769761
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(3-chlorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7371361
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(2S)-2-phenylpropoxy]propan-2-ol
CID 7150415
2-[4-[(2R)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropyl]piperazin-4-ium-1-yl]phenol
CID 2381540
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
(2R)-1-[[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]-3-[4-(3-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 11916661

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol (CID 7441747) is (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is COc1ccc(COC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1OC.
What is the InChIKey of (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
The InChIKey is CEDUJQFZMUOHJS-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H30N2O4/c1-26-21-9-8-18(14-22(21)27-2)16-28-17-20(25)15-23-10-12-24(13-11-23)19-6-4-3-5-7-19/h3-9,14,20,25H,10-13,15-17H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol?
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol has a molecular weight of 387.50 g/mol, XLogP of 0.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol is sourced from PubChem (CID 7441747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).