1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone

C20H30N2O2 — CID 30722188

IUPAC1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)c1
InChIInChI=1S/C20H30N2O2/c1-16(2)7-9-22-11-10-21(15-20(22)8-12-23)14-18-5-4-6-19(13-18)17(3)24/h4-7,13,20,23H,8-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNEOSSPVSHVYLME-FQEVSTJZSA-N
MW330.47 g/mol
LogP2.72
Rot. Bonds7

About 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone

1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 30722188) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
PubChem CID30722188
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)c1
InChIInChI=1S/C20H30N2O2/c1-16(2)7-9-22-11-10-21(15-20(22)8-12-23)14-18-5-4-6-19(13-18)17(3)24/h4-7,13,20,23H,8-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyNEOSSPVSHVYLME-FQEVSTJZSA-N
XLogP2.72
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.72
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-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 29029320
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225
2-[(2R)-4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98570930
methyl 4-[[3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 45180164
methyl 4-[[(3R)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 98566048
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
CID 90666135
N-[4-[[(3R)-3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 93233392

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone (CID 30722188) is 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCN(CC=C(C)C)[C@@H](CCO)C2)c1.
What is the InChIKey of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is NEOSSPVSHVYLME-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-16(2)7-9-22-11-10-21(15-20(22)8-12-23)14-18-5-4-6-19(13-18)17(3)24/h4-7,13,20,23H,8-12,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone?
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 30722188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).