(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

C23H29ClN2O3 — CID 7110245

IUPAC(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1
InChIInChI=1S/C23H29ClN2O3/c1-3-5-18-8-9-22(23(14-18)28-2)29-17-21(27)16-25-10-12-26(13-11-25)20-7-4-6-19(24)15-20/h3-4,6-9,14-15,21,27H,1,5,10-13,16-17H2,2H3/t21-/m0/s1
InChIKeyOEGKTRNDILCQCD-NRFANRHFSA-N
MW416.95 g/mol
LogP3.64
Rot. Bonds9

About (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (PubChem CID 7110245) has the molecular formula C23H29ClN2O3 and a molecular weight of 416.95 g/mol. Its IUPAC name is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
PubChem CID7110245
Molecular FormulaC23H29ClN2O3
Molecular Weight416.95 g/mol
Exact Mass416.19
IUPAC Name(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1
InChIInChI=1S/C23H29ClN2O3/c1-3-5-18-8-9-22(23(14-18)28-2)29-17-21(27)16-25-10-12-26(13-11-25)20-7-4-6-19(24)15-20/h3-4,6-9,14-15,21,27H,1,5,10-13,16-17H2,2H3/t21-/m0/s1
InChIKeyOEGKTRNDILCQCD-NRFANRHFSA-N
XLogP3.64
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol dichloride
CID 21237632
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-(3,4-dimethoxyphenyl)ethanol
CID 53180160
1-[4-[(2R)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 991632
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
2-[[1-[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]piperidin-4-yl]methyl]benzo[de]isoquinoline-1,3-dione;hydrochloride
CID 16806857
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
1-[(2R)-3-[4-[[(3-chlorophenyl)methylamino]methyl]-2-methoxyphenoxy]-2-hydroxypropyl]piperidin-4-ol
CID 25371781
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methoxy-2-prop-2-enylphenoxy)propan-2-ol chloride
CID 53314590
(2S)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol
CID 7120868
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-[(2S)-2-methylpiperidin-1-yl]propan-2-ol
CID 2370312

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol (CID 7110245) is (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cccc(Cl)c3)CC2)c(OC)c1.
What is the InChIKey of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is OEGKTRNDILCQCD-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29ClN2O3/c1-3-5-18-8-9-22(23(14-18)28-2)29-17-21(27)16-25-10-12-26(13-11-25)20-7-4-6-19(24)15-20/h3-4,6-9,14-15,21,27H,1,5,10-13,16-17H2,2H3/t21-/m0/s1.
What are the key properties of (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol?
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 416.95 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methoxy-4-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 7110245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).