3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

C22H30ClN3O3 — CID 54703756

IUPAC3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C22H30ClN3O3/c1-4-24-8-10-25(11-9-24)21(17-6-5-7-18(23)15-17)20-19(27)14-16(2)26(22(20)28)12-13-29-3/h5-7,14-15,21,27H,4,8-13H2,1-3H3
InChIKeyKAWOXDQFGFMAFS-UHFFFAOYSA-N
MW419.95 g/mol
LogP2.89
Rot. Bonds7

About 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one

3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (PubChem CID 54703756) has the molecular formula C22H30ClN3O3 and a molecular weight of 419.95 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
PubChem CID54703756
Molecular FormulaC22H30ClN3O3
Molecular Weight419.95 g/mol
Exact Mass419.20
IUPAC Name3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
SMILESCCN1CCN(C(c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1
InChIInChI=1S/C22H30ClN3O3/c1-4-24-8-10-25(11-9-24)21(17-6-5-7-18(23)15-17)20-19(27)14-16(2)26(22(20)28)12-13-29-3/h5-7,14-15,21,27H,4,8-13H2,1-3H3
InChIKeyKAWOXDQFGFMAFS-UHFFFAOYSA-N
XLogP2.89
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The IUPAC name of 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one (CID 54703756) is 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one.
What is the SMILES notation for 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The canonical SMILES for 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is CCN1CCN(C(c2cccc(Cl)c2)c2c(O)cc(C)n(CCOC)c2=O)CC1.
What is the InChIKey of 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
The InChIKey is KAWOXDQFGFMAFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O3/c1-4-24-8-10-25(11-9-24)21(17-6-5-7-18(23)15-17)20-19(27)14-16(2)26(22(20)28)12-13-29-3/h5-7,14-15,21,27H,4,8-13H2,1-3H3.
What are the key properties of 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one?
3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one has a molecular weight of 419.95 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)-(4-ethylpiperazin-1-yl)methyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one is sourced from PubChem (CID 54703756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).