(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

C26H40N2O3 — CID 7070606

IUPAC(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COCCC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H40N2O3/c1-30-25-4-2-23(3-5-25)28-9-7-27(8-10-28)18-24(29)19-31-11-6-26-15-20-12-21(16-26)14-22(13-20)17-26/h2-5,20-22,24,29H,6-19H2,1H3/t20?,21?,22?,24-,26?/m1/s1
InChIKeyPDVKXDWGAREKBA-UEMNXXGQSA-N
MW428.62 g/mol
LogP3.80
Rot. Bonds9

About (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol

(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 7070606) has the molecular formula C26H40N2O3 and a molecular weight of 428.62 g/mol. Its IUPAC name is (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID7070606
Molecular FormulaC26H40N2O3
Molecular Weight428.62 g/mol
Exact Mass428.30
IUPAC Name(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(C[C@@H](O)COCCC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIInChI=1S/C26H40N2O3/c1-30-25-4-2-23(3-5-25)28-9-7-27(8-10-28)18-24(29)19-31-11-6-26-15-20-12-21(16-26)14-22(13-20)17-26/h2-5,20-22,24,29H,6-19H2,1H3/t20?,21?,22?,24-,26?/m1/s1
InChIKeyPDVKXDWGAREKBA-UEMNXXGQSA-N
XLogP3.80
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
1-[2-(1-adamantyl)ethoxy]-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2769769
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2856044
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 2921756
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662
1-[2-(1-adamantyl)ethoxy]-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4193508
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 2770538
(2R)-1-[2-(1-adamantyl)ethoxy]-3-morpholin-4-ylpropan-2-ol
CID 7058348
1-[2-(1-adamantyl)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2882803
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538
1-[2-(1-adamantyl)ethoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 2867092
1-[2-(1-adamantyl)ethoxy]-3-thiomorpholin-4-ylpropan-2-ol
CID 2870462

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 7070606) is (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(C[C@@H](O)COCCC34CC5CC(CC(C5)C3)C4)CC2)cc1.
What is the InChIKey of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PDVKXDWGAREKBA-UEMNXXGQSA-N. The full InChI is InChI=1S/C26H40N2O3/c1-30-25-4-2-23(3-5-25)28-9-7-27(8-10-28)18-24(29)19-31-11-6-26-15-20-12-21(16-26)14-22(13-20)17-26/h2-5,20-22,24,29H,6-19H2,1H3/t20?,21?,22?,24-,26?/m1/s1.
What are the key properties of (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 428.62 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 7070606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).