(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

C25H38N2O3 — CID 7120853

IUPAC(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H38N2O3/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25/h1-4,19-21,23,28-29H,5-18H2/t19?,20?,21?,23-,25?/m0/s1
InChIKeyNNICULATGKYIKY-RZTYHALVSA-N
MW414.59 g/mol
LogP2.50
Rot. Bonds8

About (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol

(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (PubChem CID 7120853) has the molecular formula C25H38N2O3 and a molecular weight of 414.59 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
PubChem CID7120853
Molecular FormulaC25H38N2O3
Molecular Weight414.59 g/mol
Exact Mass414.29
IUPAC Name(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
SMILESOCCN1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C25H38N2O3/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25/h1-4,19-21,23,28-29H,5-18H2/t19?,20?,21?,23-,25?/m0/s1
InChIKeyNNICULATGKYIKY-RZTYHALVSA-N
XLogP2.50
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-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

1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2S)-1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058360
1-[4-(1-adamantyl)phenoxy]-3-morpholin-4-ylpropan-2-ol chloride
CID 21237452
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
1-(4-aminophenoxy)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 43575187
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
4-[4-(1-adamantyl)phenoxy]-1-piperidin-1-ylbutan-2-ol
CID 130269238
1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol
CID 2938679

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol (CID 7120853) is (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is OCCN1CCN(C[C@H](O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
The InChIKey is NNICULATGKYIKY-RZTYHALVSA-N. The full InChI is InChI=1S/C25H38N2O3/c28-10-9-26-5-7-27(8-6-26)17-23(29)18-30-24-3-1-22(2-4-24)25-14-19-11-20(15-25)13-21(12-19)16-25/h1-4,19-21,23,28-29H,5-18H2/t19?,20?,21?,23-,25?/m0/s1.
What are the key properties of (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol?
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol has a molecular weight of 414.59 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 7120853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).