(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

C18H30NO2+ — CID 7058695

IUPAC(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C18H29NO2/c1-13-5-6-18(16(4)8-13)21-12-17(20)11-19-9-14(2)7-15(3)10-19/h5-6,8,14-15,17,20H,7,9-12H2,1-4H3/p+1/t14-,15-,17-/m0/s1
InChIKeyQZSYUWQELBNZEE-ZOBUZTSGSA-O
MW292.44 g/mol
LogP1.60
Rot. Bonds5

About (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol

(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (PubChem CID 7058695) has the molecular formula C18H30NO2+ and a molecular weight of 292.44 g/mol. Its IUPAC name is (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
PubChem CID7058695
Molecular FormulaC18H30NO2+
Molecular Weight292.44 g/mol
Exact Mass292.23
IUPAC Name(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
SMILESCc1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1
InChIInChI=1S/C18H29NO2/c1-13-5-6-18(16(4)8-13)21-12-17(20)11-19-9-14(2)7-15(3)10-19/h5-6,8,14-15,17,20H,7,9-12H2,1-4H3/p+1/t14-,15-,17-/m0/s1
InChIKeyQZSYUWQELBNZEE-ZOBUZTSGSA-O
XLogP1.60
TPSA33.90 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.44
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,4-dimethylphenoxy)propan-2-ol
CID 7022193
(2R)-1-(2,4-dimethylphenoxy)-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 6948198
(3R,5R)-1-[4-(2,4-dimethylphenoxy)butyl]-3,5-dimethylpiperidin-1-ium
CID 2300295
(2S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
CID 7058675
1-bromo-3-(2,4-dimethylphenoxy)propan-2-ol
CID 112560473
(2R)-1-(4-chloro-2-methylphenoxy)-3-(4-methylpiperidin-1-ium-1-yl)propan-2-ol
CID 6948220
1-(2,4-dimethylphenoxy)-3-[[3-(2,4-dimethylphenoxy)-2-hydroxypropyl]amino]propan-2-ol
CID 16637006
(2S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 7314452
(2R)-1-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178989
(2S)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[(3S,5R)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7375715
(2R)-1-[(3S)-3-methylpiperidin-1-ium-1-yl]-3-(2,3,5-trimethylphenoxy)propan-2-ol
CID 7178944
1-(2,4-dimethylphenoxy)-3-(2,6-dimethylpiperidin-1-yl)propan-2-ol
CID 2770301

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol (CID 7058695) is (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is Cc1ccc(OC[C@@H](O)C[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1.
What is the InChIKey of (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
The InChIKey is QZSYUWQELBNZEE-ZOBUZTSGSA-O. The full InChI is InChI=1S/C18H29NO2/c1-13-5-6-18(16(4)8-13)21-12-17(20)11-19-9-14(2)7-15(3)10-19/h5-6,8,14-15,17,20H,7,9-12H2,1-4H3/p+1/t14-,15-,17-/m0/s1.
What are the key properties of (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol?
(2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol has a molecular weight of 292.44 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,4-dimethylphenoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol is sourced from PubChem (CID 7058695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).