[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone

C23H32N2O3 — CID 4837284

IUPAC[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone
SMILESCCOc1ccccc1N1CCN(C(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C23H32N2O3/c1-2-28-20-6-4-3-5-19(20)24-7-9-25(10-8-24)21(26)22-12-17-11-18(13-22)15-23(27,14-17)16-22/h3-6,17-18,27H,2,7-16H2,1H3
InChIKeyVTCXQKYLJCLLNH-UHFFFAOYSA-N
MW384.52 g/mol
LogP3.07
Rot. Bonds4

About [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone

[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone (PubChem CID 4837284) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone.

Molecular Properties

Compound Name[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone
PubChem CID4837284
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone
SMILESCCOc1ccccc1N1CCN(C(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1
InChIInChI=1S/C23H32N2O3/c1-2-28-20-6-4-3-5-19(20)24-7-9-25(10-8-24)21(26)22-12-17-11-18(13-22)15-23(27,14-17)16-22/h3-6,17-18,27H,2,7-16H2,1H3
InChIKeyVTCXQKYLJCLLNH-UHFFFAOYSA-N
XLogP3.07
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The IUPAC name of [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone (CID 4837284) is [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone.
What is the SMILES notation for [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The canonical SMILES for [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone is CCOc1ccccc1N1CCN(C(=O)C23CC4CC(CC(O)(C4)C2)C3)CC1.
What is the InChIKey of [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
The InChIKey is VTCXQKYLJCLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-2-28-20-6-4-3-5-19(20)24-7-9-25(10-8-24)21(26)22-12-17-11-18(13-22)15-23(27,14-17)16-22/h3-6,17-18,27H,2,7-16H2,1H3.
What are the key properties of [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone?
[4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone has a molecular weight of 384.52 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethoxyphenyl)piperazin-1-yl]-(3-hydroxy-1-adamantyl)methanone is sourced from PubChem (CID 4837284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).