(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

C21H40N2O2+2 — CID 7482017

IUPAC(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H38N2O2/c1-2-22-4-6-23(7-5-22)15-20(24)16-25-8-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24H,2-16H2,1H3/p+2/t17?,18?,19?,20-,21?/m0/s1
InChIKeyRHWOLUBHHZKDCJ-KGMASTOKSA-P
MW352.56 g/mol
LogP-0.23
Rot. Bonds8

About (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol

(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (PubChem CID 7482017) has the molecular formula C21H40N2O2+2 and a molecular weight of 352.56 g/mol. Its IUPAC name is (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
PubChem CID7482017
Molecular FormulaC21H40N2O2+2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
SMILESCC[NH+]1CC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H38N2O2/c1-2-22-4-6-23(7-5-22)15-20(24)16-25-8-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24H,2-16H2,1H3/p+2/t17?,18?,19?,20-,21?/m0/s1
InChIKeyRHWOLUBHHZKDCJ-KGMASTOKSA-P
XLogP-0.23
TPSA38.34 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.56
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-(1-adamantyl)ethoxy]-3-piperidin-1-ium-1-ylpropan-2-ol
CID 7058426
(2S)-1-[2-(1-adamantyl)ethoxy]-3-[(3S)-3-methylpiperidin-1-ium-1-yl]propan-2-ol
CID 7120799
1-[2-(1-adamantyl)ethoxy]-3-(tert-butylamino)propan-2-ol;hydrochloride
CID 2834353
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-2-ol
CID 42443395
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
carbonic acid;1-(2-ethoxyethyl)adamantane
CID 70179289
1-[2-(1-adamantyl)ethoxy]-3-[benzyl(ethyl)amino]propan-2-ol;hydrochloride
CID 45125156
1-[2-(1-adamantyl)ethoxy]-3-(1-phenylethylamino)propan-2-ol;hydrochloride
CID 2882626
(2R)-1-[2-(4-tert-butylphenoxy)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 7165481

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol (CID 7482017) is (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is CC[NH+]1CC[NH+](C[C@H](O)COCCC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
The InChIKey is RHWOLUBHHZKDCJ-KGMASTOKSA-P. The full InChI is InChI=1S/C21H38N2O2/c1-2-22-4-6-23(7-5-22)15-20(24)16-25-8-3-21-12-17-9-18(13-21)11-19(10-17)14-21/h17-20,24H,2-16H2,1H3/p+2/t17?,18?,19?,20-,21?/m0/s1.
What are the key properties of (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol?
(2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol has a molecular weight of 352.56 g/mol, XLogP of -0.23, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(1-adamantyl)ethoxy]-3-(4-ethylpiperazine-1,4-diium-1-yl)propan-2-ol is sourced from PubChem (CID 7482017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).