(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol

C23H31FN2O3 — CID 7195398

IUPAC(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C23H31FN2O3/c1-18-3-8-23(15-19(18)2)29-14-13-28-17-22(27)16-25-9-11-26(12-10-25)21-6-4-20(24)5-7-21/h3-8,15,22,27H,9-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyUSQFSUIXGWRQIR-JOCHJYFZSA-N
MW402.51 g/mol
LogP3.02
Rot. Bonds9

About (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (PubChem CID 7195398) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
PubChem CID7195398
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
SMILESCc1ccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1C
InChIInChI=1S/C23H31FN2O3/c1-18-3-8-23(15-19(18)2)29-14-13-28-17-22(27)16-25-9-11-26(12-10-25)21-6-4-20(24)5-7-21/h3-8,15,22,27H,9-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyUSQFSUIXGWRQIR-JOCHJYFZSA-N
XLogP3.02
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 30930104
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7424688
1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 18590108
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
ethyl 4-[3-[2-(3,4-dimethylphenoxy)ethoxy]-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 16800328
(2S)-1-(4-bromophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 34066082
(2S)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 7424644
1-(2,6-dimethylmorpholin-4-yl)-3-[2-(3,4-dimethylphenoxy)ethoxy]propan-2-ol
CID 18590100
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol (CID 7195398) is (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is Cc1ccc(OCCOC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1C.
What is the InChIKey of (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is USQFSUIXGWRQIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-18-3-8-23(15-19(18)2)29-14-13-28-17-22(27)16-25-9-11-26(12-10-25)21-6-4-20(24)5-7-21/h3-8,15,22,27H,9-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 402.51 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 7195398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).