3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

C21H28ClN3O3 — CID 54692518

IUPAC3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccccc2Cl)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C21H28ClN3O3/c1-3-25-15(2)14-18(27)19(21(25)28)20(16-6-4-5-7-17(16)22)24-10-8-23(9-11-24)12-13-26/h4-7,14,20,26-27H,3,8-13H2,1-2H3
InChIKeyRWTHUBBZVZBEJB-UHFFFAOYSA-N
MW405.93 g/mol
LogP2.23
Rot. Bonds6

About 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one

3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (PubChem CID 54692518) has the molecular formula C21H28ClN3O3 and a molecular weight of 405.93 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
PubChem CID54692518
Molecular FormulaC21H28ClN3O3
Molecular Weight405.93 g/mol
Exact Mass405.18
IUPAC Name3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one
SMILESCCn1c(C)cc(O)c(C(c2ccccc2Cl)N2CCN(CCO)CC2)c1=O
InChIInChI=1S/C21H28ClN3O3/c1-3-25-15(2)14-18(27)19(21(25)28)20(16-6-4-5-7-17(16)22)24-10-8-23(9-11-24)12-13-26/h4-7,14,20,26-27H,3,8-13H2,1-2H3
InChIKeyRWTHUBBZVZBEJB-UHFFFAOYSA-N
XLogP2.23
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.93
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-chloro-6-fluorobenzyl)-4-hydroxy-1-(3-morpholinopropyl)-2(1H)-pyridinone
CID 54682628
3-((4-ethylpiperazin-1-yl)(phenyl)methyl)-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2(1H)-one
CID 54703743
3-[(2-Chlorophenyl)-piperidin-1-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703753
3-[(3-Chlorophenyl)(4-ethylpiperazin-1-YL)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-1,2-dihydropyridin-2-one
CID 54703756
3-[(4-Ethylpiperazin-1-yl)-(2-fluorophenyl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703760
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[phenyl(piperidin-1-yl)methyl]pyridin-2-one
CID 54675965
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperidin-1-yl)-phenylmethyl]pyridin-2-one
CID 54703741
4-Hydroxy-1-(2-methoxyethyl)-6-methyl-3-[(4-methylpiperazin-1-yl)-phenylmethyl]pyridin-2-one
CID 54703742
4-hydroxy-3-((4-(2-hydroxyethyl)piperazin-1-yl)(phenyl)methyl)-1-(2-methoxyethyl)-6-methylpyridin-2(1H)-one
CID 54703745
3-[(2-Chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54703754
3-[(2-Chlorophenyl)(4-phenylpiperazin-1-YL)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-1,2-dihydropyridin-2-one
CID 54703755
3-[(4-Chlorophenyl)(piperidin-1-YL)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methyl-1,2-dihydropyridin-2-one
CID 54703757

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The IUPAC name of 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one (CID 54692518) is 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The canonical SMILES for 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is CCn1c(C)cc(O)c(C(c2ccccc2Cl)N2CCN(CCO)CC2)c1=O.
What is the InChIKey of 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
The InChIKey is RWTHUBBZVZBEJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O3/c1-3-25-15(2)14-18(27)19(21(25)28)20(16-6-4-5-7-17(16)22)24-10-8-23(9-11-24)12-13-26/h4-7,14,20,26-27H,3,8-13H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one?
3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one has a molecular weight of 405.93 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1-ethyl-4-hydroxy-6-methylpyridin-2-one is sourced from PubChem (CID 54692518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).