(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol

C22H29FN2O4 — CID 30930104

IUPAC(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H29FN2O4/c1-27-21-3-2-4-22(15-21)29-14-13-28-17-20(26)16-24-9-11-25(12-10-24)19-7-5-18(23)6-8-19/h2-8,15,20,26H,9-14,16-17H2,1H3/t20-/m0/s1
InChIKeyBEQUTUGOIHZQOT-FQEVSTJZSA-N
MW404.48 g/mol
LogP2.41
Rot. Bonds10

About (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol

(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (PubChem CID 30930104) has the molecular formula C22H29FN2O4 and a molecular weight of 404.48 g/mol. Its IUPAC name is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
PubChem CID30930104
Molecular FormulaC22H29FN2O4
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
SMILESCOc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C22H29FN2O4/c1-27-21-3-2-4-22(15-21)29-14-13-28-17-20(26)16-24-9-11-25(12-10-24)19-7-5-18(23)6-8-19/h2-8,15,20,26H,9-14,16-17H2,1H3/t20-/m0/s1
InChIKeyBEQUTUGOIHZQOT-FQEVSTJZSA-N
XLogP2.41
TPSA54.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(3,4-dimethylphenoxy)ethoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7195398
(2S)-1-[2-(3-methoxyphenoxy)ethoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 7165456
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-[3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]ethanone
CID 10738043
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
1-(2,2-dimethylpropoxy)-3-[4-(3-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110181732
1-butoxy-3-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3846983
(2R)-1-[(3,4-dimethoxyphenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 7329897
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 2866603
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The IUPAC name of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol (CID 30930104) is (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is COc1cccc(OCCOC[C@@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
The InChIKey is BEQUTUGOIHZQOT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29FN2O4/c1-27-21-3-2-4-22(15-21)29-14-13-28-17-20(26)16-24-9-11-25(12-10-24)19-7-5-18(23)6-8-19/h2-8,15,20,26H,9-14,16-17H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol?
(2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol has a molecular weight of 404.48 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol is sourced from PubChem (CID 30930104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).