(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one

C16H23ClN2O2 — CID 66767699

IUPAC(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
SMILESCC(=O)[C@H](CN1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-13(21)16(14-2-4-15(17)5-3-14)12-19-8-6-18(7-9-19)10-11-20/h2-5,16,20H,6-12H2,1H3/t16-/m0/s1
InChIKeyFCGUBMQYYZCYKU-INIZCTEOSA-N
MW310.82 g/mol
LogP1.62
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one

(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one (PubChem CID 66767699) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
PubChem CID66767699
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one
SMILESCC(=O)[C@H](CN1CCN(CCO)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C16H23ClN2O2/c1-13(21)16(14-2-4-15(17)5-3-14)12-19-8-6-18(7-9-19)10-11-20/h2-5,16,20H,6-12H2,1H3/t16-/m0/s1
InChIKeyFCGUBMQYYZCYKU-INIZCTEOSA-N
XLogP1.62
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(4-chlorophenyl)-4-(4-ethylpiperazin-1-yl)butan-2-one
CID 71123868
3-(4-chlorophenyl)-4-(4-propan-2-ylpiperazin-1-yl)butan-2-one
CID 77427140
3-(4-chlorophenyl)-4-(4,4-difluoropiperidin-1-yl)butan-2-one;ethane
CID 143606919
(2R)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-1-(4-acetylpiperazin-1-yl)-2-(4-chlorophenyl)-4-methylpentan-3-one;(2S)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;(2R)-2-(4-chlorophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-methylpentan-3-one;2-[[(2S)-2-(4-chlorophenyl)-4-methyl-3-oxopentyl]amino]-N-methylacetamide
CID 162072273
3-(4-chloro-3-fluorophenyl)-4-(4-methylpiperazin-1-yl)butan-2-one
CID 77228787
3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-phenylpropanoic acid
CID 64565025
1-[4-[(2S)-2-(4-chlorophenyl)-4-methyl-3-methylidenepentyl]piperazin-1-yl]ethanone
CID 58458387
1-(4-chlorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-ol
CID 62644931
2-(4-chlorophenyl)-4-methyl-1-pyrrolidin-1-ylpentan-3-one
CID 59670883
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propyl]piperazin-1-yl]-2-phenylpropanoic acid
CID 14097038
2-(4-chlorophenyl)-3-(4-fluoropiperidin-1-yl)propanoic acid
CID 70677822

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one (CID 66767699) is (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one is CC(=O)[C@H](CN1CCN(CCO)CC1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one?
The InChIKey is FCGUBMQYYZCYKU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-13(21)16(14-2-4-15(17)5-3-14)12-19-8-6-18(7-9-19)10-11-20/h2-5,16,20H,6-12H2,1H3/t16-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one?
(3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one has a molecular weight of 310.82 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-[4-(2-hydroxyethyl)piperazin-1-yl]butan-2-one is sourced from PubChem (CID 66767699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).