(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

C22H31N2O3+ — CID 6980317

IUPAC(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H30N2O3/c1-17-4-7-22(14-18(17)2)27-16-20(25)15-23-10-12-24(13-11-23)19-5-8-21(26-3)9-6-19/h4-9,14,20,25H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyLDIAPJSWBBATLC-FQEVSTJZSA-O
MW371.50 g/mol
LogP1.46
Rot. Bonds7

About (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (PubChem CID 6980317) has the molecular formula C22H31N2O3+ and a molecular weight of 371.50 g/mol. Its IUPAC name is (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
PubChem CID6980317
Molecular FormulaC22H31N2O3+
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
SMILESCOc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C22H30N2O3/c1-17-4-7-22(14-18(17)2)27-16-20(25)15-23-10-12-24(13-11-23)19-5-8-21(26-3)9-6-19/h4-9,14,20,25H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1
InChIKeyLDIAPJSWBBATLC-FQEVSTJZSA-O
XLogP1.46
TPSA46.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
1-[4-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 7421351
(2R)-1-[2-(4-bromophenoxy)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 9498947
1-[4-[(2R)-3-[4-(3,4-dimethylphenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 2147509
(2R)-1-(3-methoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 2046839
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
CID 6962569
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2S)-1-(6-bromonaphthalen-2-yl)oxy-3-[4-(2,4,6-trimethylphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6972730
(2R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-3-[(1R,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7111348
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol (CID 6980317) is (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is COc1ccc(N2CC[NH+](C[C@H](O)COc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
The InChIKey is LDIAPJSWBBATLC-FQEVSTJZSA-O. The full InChI is InChI=1S/C22H30N2O3/c1-17-4-7-22(14-18(17)2)27-16-20(25)15-23-10-12-24(13-11-23)19-5-8-21(26-3)9-6-19/h4-9,14,20,25H,10-13,15-16H2,1-3H3/p+1/t20-/m0/s1.
What are the key properties of (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol?
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol has a molecular weight of 371.50 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 6980317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).