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

C20H32N2O2 — CID 29029320

IUPAC1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)c1
InChIInChI=1S/C20H32N2O2/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/h4-6,13,16,20,23H,7-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyIBWQLOBZOAWKNQ-FQEVSTJZSA-N
MW332.49 g/mol
LogP2.80
Rot. Bonds8

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

1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone (PubChem CID 29029320) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
PubChem CID29029320
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Name1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone
SMILESCC(=O)c1cccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)c1
InChIInChI=1S/C20H32N2O2/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/h4-6,13,16,20,23H,7-12,14-15H2,1-3H3/t20-/m0/s1
InChIKeyIBWQLOBZOAWKNQ-FQEVSTJZSA-N
XLogP2.80
TPSA43.78 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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
1-[3-[[(3R)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]phenyl]ethanone
CID 93233365
2-[4-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45204394
2-[(2R)-4-benzyl-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 98575530
2-[(2S)-1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29208638
2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
N-[4-[[(3R)-3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 93233392
2-[4-[(2,3-dimethoxyphenyl)methyl]-1-(3-methylbutyl)piperazin-2-yl]ethanol
CID 45201049
3-[[3-ethyl-4-(2-hydroxypropyl)piperazin-1-yl]methyl]benzoic acid
CID 122029016
2-[(2S)-1-(3-methylbutyl)-4-[(5-methylthiophen-2-yl)methyl]piperazin-2-yl]ethanol
CID 30722484
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
2-[1-(3-methylbutyl)-4-[[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]piperazin-2-yl]ethanol
CID 45175451

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone (CID 29029320) is 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone is CC(=O)c1cccc(CN2CCN(CCC(C)C)[C@@H](CCO)C2)c1.
What is the InChIKey of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone?
The InChIKey is IBWQLOBZOAWKNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H32N2O2/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/h4-6,13,16,20,23H,7-12,14-15H2,1-3H3/t20-/m0/s1.
What are the key properties of 1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone?
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone has a molecular weight of 332.49 g/mol, XLogP of 2.80, 8 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-methylbutyl)piperazin-1-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 29029320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).