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

C30H40N2O3 — CID 2921756

IUPAC1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIInChI=1S/C30H40N2O3/c1-34-28-8-4-26(5-9-28)32-12-10-31(11-13-32)20-27(33)21-35-29-6-2-25(3-7-29)30-17-22-14-23(18-30)16-24(15-22)19-30/h2-9,22-24,27,33H,10-21H2,1H3
InChIKeyPUECVCSPYSIXSA-UHFFFAOYSA-N
MW476.66 g/mol
LogP4.72
Rot. Bonds8

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

1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (PubChem CID 2921756) has the molecular formula C30H40N2O3 and a molecular weight of 476.66 g/mol. Its IUPAC name is 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
PubChem CID2921756
Molecular FormulaC30H40N2O3
Molecular Weight476.66 g/mol
Exact Mass476.30
IUPAC Name1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
SMILESCOc1ccc(N2CCN(CC(O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1
InChIInChI=1S/C30H40N2O3/c1-34-28-8-4-26(5-9-28)32-12-10-31(11-13-32)20-27(33)21-35-29-6-2-25(3-7-29)30-17-22-14-23(18-30)16-24(15-22)19-30/h2-9,22-24,27,33H,10-21H2,1H3
InChIKeyPUECVCSPYSIXSA-UHFFFAOYSA-N
XLogP4.72
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.66
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
1-[4-(1-adamantyl)phenoxy]-3-piperidin-1-ylpropan-2-ol chloride
CID 21237453
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-(1-adamantyl)phenoxy]-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16806820
(2R)-1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070606
1-[2-(1-adamantyl)ethoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 4258046
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28640274
(2S)-1-[4-(1-adamantyl)phenoxy]-3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propan-2-ol
CID 30930085
4-[(2R)-2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]benzohydrazide
CID 39899728
(2R)-1-(2,6-dimethoxyphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1080818

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The IUPAC name of 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol (CID 2921756) is 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The canonical SMILES for 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is COc1ccc(N2CCN(CC(O)COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
The InChIKey is PUECVCSPYSIXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O3/c1-34-28-8-4-26(5-9-28)32-12-10-31(11-13-32)20-27(33)21-35-29-6-2-25(3-7-29)30-17-22-14-23(18-30)16-24(15-22)19-30/h2-9,22-24,27,33H,10-21H2,1H3.
What are the key properties of 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol?
1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol has a molecular weight of 476.66 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-adamantyl)phenoxy]-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 2921756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).