3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol

C20H32N2O2 — CID 90666135

IUPAC3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
SMILESCOc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCCO)C2)cc1
InChIInChI=1S/C20H32N2O2/c1-17(2)10-11-22-13-12-21(16-19(22)5-4-14-23)15-18-6-8-20(24-3)9-7-18/h6-10,19,23H,4-5,11-16H2,1-3H3/t19-/m0/s1
InChIKeyNSUAYGSBYUNMOL-IBGZPJMESA-N
MW332.49 g/mol
LogP2.92
Rot. Bonds8

About 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol

3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol (PubChem CID 90666135) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
PubChem CID90666135
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol
SMILESCOc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCCO)C2)cc1
InChIInChI=1S/C20H32N2O2/c1-17(2)10-11-22-13-12-21(16-19(22)5-4-14-23)15-18-6-8-20(24-3)9-7-18/h6-10,19,23H,4-5,11-16H2,1-3H3/t19-/m0/s1
InChIKeyNSUAYGSBYUNMOL-IBGZPJMESA-N
XLogP2.92
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 52.92
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-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
2-[(2S)-1-[(4-fluorophenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51635847
2-[(2R)-4-[(2-fluoro-5-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 98558879
2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45226674
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 93233449
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[(2S)-4-[(5-ethylfuran-2-yl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 28739225
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[4-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 51903567
2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]piperazin-2-yl]ethanol
CID 45210132
2-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 98573625

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol (CID 90666135) is 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol is COc1ccc(CN2CCN(CC=C(C)C)[C@@H](CCCO)C2)cc1.
What is the InChIKey of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol?
The InChIKey is NSUAYGSBYUNMOL-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32N2O2/c1-17(2)10-11-22-13-12-21(16-19(22)5-4-14-23)15-18-6-8-20(24-3)9-7-18/h6-10,19,23H,4-5,11-16H2,1-3H3/t19-/m0/s1.
What are the key properties of 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol?
3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol has a molecular weight of 332.49 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[(4-methoxyphenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]propan-1-ol is sourced from PubChem (CID 90666135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).