1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone

C19H34N2O3 — CID 38030108

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C19H34N2O3/c1-14(2)18-11-16(15(3)10-17(18)13-23)12-19(24)21-6-4-20(5-7-21)8-9-22/h10,14,16-18,22-23H,4-9,11-13H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyPBHFBZLZASVUSP-BZSNNMDCSA-N
MW338.49 g/mol
LogP1.36
Rot. Bonds6

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (PubChem CID 38030108) has the molecular formula C19H34N2O3 and a molecular weight of 338.49 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
PubChem CID38030108
Molecular FormulaC19H34N2O3
Molecular Weight338.49 g/mol
Exact Mass338.26
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone
SMILESCC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1
InChIInChI=1S/C19H34N2O3/c1-14(2)18-11-16(15(3)10-17(18)13-23)12-19(24)21-6-4-20(5-7-21)8-9-22/h10,14,16-18,22-23H,4-9,11-13H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyPBHFBZLZASVUSP-BZSNNMDCSA-N
XLogP1.36
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.49
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone (CID 38030108) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone is CC1=C[C@@H](CO)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
The InChIKey is PBHFBZLZASVUSP-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H34N2O3/c1-14(2)18-11-16(15(3)10-17(18)13-23)12-19(24)21-6-4-20(5-7-21)8-9-22/h10,14,16-18,22-23H,4-9,11-13H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone has a molecular weight of 338.49 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]ethanone is sourced from PubChem (CID 38030108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).