(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

C22H30N2O5 — CID 1080818

IUPAC(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3c(OC)cccc3OC)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)15-18(25)16-29-22-20(27-2)5-4-6-21(22)28-3/h4-10,18,25H,11-16H2,1-3H3/t18-/m1/s1
InChIKeyBYQQSSSIBFCTJP-GOSISDBHSA-N
MW402.49 g/mol
LogP2.27
Rot. Bonds9

About (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 1080818) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID1080818
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COc3c(OC)cccc3OC)CC2)cc1
InChIInChI=1S/C22H30N2O5/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)15-18(25)16-29-22-20(27-2)5-4-6-21(22)28-3/h4-10,18,25H,11-16H2,1-3H3/t18-/m1/s1
InChIKeyBYQQSSSIBFCTJP-GOSISDBHSA-N
XLogP2.27
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1217443
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
(2R)-1-(2-bromophenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066311
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[2-[(2S)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]ethanone
CID 1263693
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 3522870
1-(2,6-dimethoxyphenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806863
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol;hydrochloride
CID 6602951
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
1-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 6493504

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 1080818) is (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(C[C@@H](O)COc3c(OC)cccc3OC)CC2)cc1.
What is the InChIKey of (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is BYQQSSSIBFCTJP-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-26-19-9-7-17(8-10-19)24-13-11-23(12-14-24)15-18(25)16-29-22-20(27-2)5-4-6-21(22)28-3/h4-10,18,25H,11-16H2,1-3H3/t18-/m1/s1.
What are the key properties of (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 402.49 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 1080818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).