2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

C17H28N2OS — CID 45220980

IUPAC2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2sccc2C)CC1CCO
InChIInChI=1S/C17H28N2OS/c1-14(2)4-7-19-9-8-18(12-16(19)5-10-20)13-17-15(3)6-11-21-17/h4,6,11,16,20H,5,7-10,12-13H2,1-3H3
InChIKeyIDBODEUXRLBXAR-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.89
Rot. Bonds6

About 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol

2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45220980) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45220980
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2sccc2C)CC1CCO
InChIInChI=1S/C17H28N2OS/c1-14(2)4-7-19-9-8-18(12-16(19)5-10-20)13-17-15(3)6-11-21-17/h4,6,11,16,20H,5,7-10,12-13H2,1-3H3
InChIKeyIDBODEUXRLBXAR-UHFFFAOYSA-N
XLogP2.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-Cyclopentyl-4-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16188418
2-[1-(3-Methylbutyl)-4-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16187229
2-{1-(4-Methylbenzyl)-4-[(5-methyl-2-thienyl)methyl]-2-piperazinyl}ethanol
CID 16188240
4-(5-{[3-(2-Hydroxyethyl)-4-(3-methyl-2-buten-1-yl)-1-piperazinyl]methyl}-2-thienyl)-2-methyl-3-butyn-2-ol
CID 16188564
4-(5-{[3-(2-Hydroxyethyl)-4-isopropylpiperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
CID 16188975
2-{1-Benzyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl}ethanol
CID 16191077
2-{1-Isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl}ethanol
CID 16191481
2-[1-Isopropyl-4-(2-thienylmethyl)piperazin-2-yl]ethanol
CID 16191533
4-(5-{[3-(2-Hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}-2-thienyl)-2-methylbut-3-yn-2-ol
CID 16192000
2-[1-(3-Methylbutyl)-4-(2-thienylmethyl)-2-piperazinyl]ethanol
CID 16189110
2-[4-(4-Ethynylbenzyl)-1-(3-thienylmethyl)-2-piperazinyl]ethanol
CID 16189900
2-{1-(3-Methyl-2-buten-1-yl)-4-[4-(methylthio)benzyl]-2-piperazinyl}ethanol
CID 16190193

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol (CID 45220980) is 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2sccc2C)CC1CCO.
What is the InChIKey of 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is IDBODEUXRLBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-14(2)4-7-19-9-8-18(12-16(19)5-10-20)13-17-15(3)6-11-21-17/h4,6,11,16,20H,5,7-10,12-13H2,1-3H3.
What are the key properties of 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol?
2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 308.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-methylbut-2-enyl)-4-[(3-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45220980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).