(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol

C27H41NO2 — CID 130247773

IUPAC(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCC12CC3CC(C1)CC(c1ccc(OC[C@@H](O)CN4CCC(C)CC4)cc1)(C3)C2
InChIInChI=1S/C27H41NO2/c1-3-26-13-21-12-22(14-26)16-27(15-21,19-26)23-4-6-25(7-5-23)30-18-24(29)17-28-10-8-20(2)9-11-28/h4-7,20-22,24,29H,3,8-19H2,1-2H3/t21?,22?,24-,26?,27?/m0/s1
InChIKeyKKFWGUNKHXYLLA-CQNMDPSYSA-N
MW411.63 g/mol
LogP5.41
Rot. Bonds7

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

(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 130247773) has the molecular formula C27H41NO2 and a molecular weight of 411.63 g/mol. Its IUPAC name is (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID130247773
Molecular FormulaC27H41NO2
Molecular Weight411.63 g/mol
Exact Mass411.31
IUPAC Name(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCC12CC3CC(C1)CC(c1ccc(OC[C@@H](O)CN4CCC(C)CC4)cc1)(C3)C2
InChIInChI=1S/C27H41NO2/c1-3-26-13-21-12-22(14-26)16-27(15-21,19-26)23-4-6-25(7-5-23)30-18-24(29)17-28-10-8-20(2)9-11-28/h4-7,20-22,24,29H,3,8-19H2,1-2H3/t21?,22?,24-,26?,27?/m0/s1
InChIKeyKKFWGUNKHXYLLA-CQNMDPSYSA-N
XLogP5.41
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-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-(4-methylpiperidin-1-yl)-3-[4-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)phenoxy]propan-2-ol
CID 130269711
4-methylpiperidine;(2S)-1-(4-methylpiperidin-1-yl)-3-[4-(3-phenyl-1-adamantyl)phenoxy]propan-2-ol;(2S)-2-[[4-(3-phenyl-1-adamantyl)phenoxy]methyl]oxirane
CID 162122103
(2S)-1-[4-(1,7-dimethyl-3-tricyclo[3.3.1.03,7]nonanyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 130269273
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
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 7120853
(2S)-1-(4-methylpiperidin-1-yl)-3-(4-propylphenoxy)propan-2-ol
CID 753615
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
1-[4-(1-adamantyl)phenoxy]-3-(4-benzylpiperidin-1-yl)propan-2-ol chloride
CID 21237461
4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]benzoic acid
CID 6486810

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 130247773) is (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is CCC12CC3CC(C1)CC(c1ccc(OC[C@@H](O)CN4CCC(C)CC4)cc1)(C3)C2.
What is the InChIKey of (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is KKFWGUNKHXYLLA-CQNMDPSYSA-N. The full InChI is InChI=1S/C27H41NO2/c1-3-26-13-21-12-22(14-26)16-27(15-21,19-26)23-4-6-25(7-5-23)30-18-24(29)17-28-10-8-20(2)9-11-28/h4-7,20-22,24,29H,3,8-19H2,1-2H3/t21?,22?,24-,26?,27?/m0/s1.
What are the key properties of (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol?
(2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 411.63 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(3-ethyl-1-adamantyl)phenoxy]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 130247773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).