(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol

C25H31N2O3+ — CID 6962569

IUPAC(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2oc3c(c2c1)CCCC3)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c28-20(17-26-12-14-27(15-13-26)19-6-2-1-3-7-19)18-29-21-10-11-25-23(16-21)22-8-4-5-9-24(22)30-25/h1-3,6-7,10-11,16,20,28H,4-5,8-9,12-15,17-18H2/p+1/t20-/m0/s1
InChIKeyWNGKKNSUHAHMOK-FQEVSTJZSA-O
MW407.53 g/mol
LogP2.46
Rot. Bonds6

About (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol

(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol (PubChem CID 6962569) has the molecular formula C25H31N2O3+ and a molecular weight of 407.53 g/mol. Its IUPAC name is (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
PubChem CID6962569
Molecular FormulaC25H31N2O3+
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol
SMILESO[C@H](COc1ccc2oc3c(c2c1)CCCC3)C[NH+]1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H30N2O3/c28-20(17-26-12-14-27(15-13-26)19-6-2-1-3-7-19)18-29-21-10-11-25-23(16-21)22-8-4-5-9-24(22)30-25/h1-3,6-7,10-11,16,20,28H,4-5,8-9,12-15,17-18H2/p+1/t20-/m0/s1
InChIKeyWNGKKNSUHAHMOK-FQEVSTJZSA-O
XLogP2.46
TPSA50.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980317
(2S)-1-(3,4-dimethylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6988839
1-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol chloride
CID 5361391
(2S)-1-(4-nitrophenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 6970381
1-dibenzofuran-2-yloxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 3258806
(2S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7125007
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
7-(2-hydroxy-3-piperidin-1-ium-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3377044
1-(4-pyridin-4-ylpiperazin-1-yl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)ethanone
CID 9048368
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
(2R)-1-(2,5-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 6980390
(2R)-1-(2-methoxy-4-prop-2-enylphenoxy)-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7087792

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol?
The IUPAC name of (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol (CID 6962569) is (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol.
What is the SMILES notation for (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol?
The canonical SMILES for (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol is O[C@H](COc1ccc2oc3c(c2c1)CCCC3)C[NH+]1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol?
The InChIKey is WNGKKNSUHAHMOK-FQEVSTJZSA-O. The full InChI is InChI=1S/C25H30N2O3/c28-20(17-26-12-14-27(15-13-26)19-6-2-1-3-7-19)18-29-21-10-11-25-23(16-21)22-8-4-5-9-24(22)30-25/h1-3,6-7,10-11,16,20,28H,4-5,8-9,12-15,17-18H2/p+1/t20-/m0/s1.
What are the key properties of (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol?
(2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol has a molecular weight of 407.53 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-phenylpiperazin-1-ium-1-yl)-3-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)propan-2-ol is sourced from PubChem (CID 6962569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).