(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

C19H32N2O3 — CID 131899706

IUPAC(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCC12CC3CC(O)(C1)CC(C(=O)N1CCN(CCO)CC1)(C3)C2
InChIInChI=1S/C19H32N2O3/c1-2-17-9-15-10-18(12-17,14-19(24,11-15)13-17)16(23)21-5-3-20(4-6-21)7-8-22/h15,22,24H,2-14H2,1H3
InChIKeyYPBIITURLNWCJF-UHFFFAOYSA-N
MW336.48 g/mol
LogP1.23
Rot. Bonds4

About (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone

(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (PubChem CID 131899706) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
PubChem CID131899706
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Name(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
SMILESCCC12CC3CC(O)(C1)CC(C(=O)N1CCN(CCO)CC1)(C3)C2
InChIInChI=1S/C19H32N2O3/c1-2-17-9-15-10-18(12-17,14-19(24,11-15)13-17)16(23)21-5-3-20(4-6-21)7-8-22/h15,22,24H,2-14H2,1H3
InChIKeyYPBIITURLNWCJF-UHFFFAOYSA-N
XLogP1.23
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The IUPAC name of (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone (CID 131899706) is (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is CCC12CC3CC(O)(C1)CC(C(=O)N1CCN(CCO)CC1)(C3)C2.
What is the InChIKey of (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
The InChIKey is YPBIITURLNWCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-2-17-9-15-10-18(12-17,14-19(24,11-15)13-17)16(23)21-5-3-20(4-6-21)7-8-22/h15,22,24H,2-14H2,1H3.
What are the key properties of (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone?
(3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone has a molecular weight of 336.48 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-5-hydroxy-1-adamantyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 131899706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).