1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione

C20H21Cl2N3O2 — CID 121449087

IUPAC1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
SMILESC[C@H]1CN(C(=O)CCC(=O)c2ccccn2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2/c1-14-13-24(10-11-25(14)15-5-6-16(21)17(22)12-15)20(27)8-7-19(26)18-4-2-3-9-23-18/h2-6,9,12,14H,7-8,10-11,13H2,1H3/t14-/m0/s1
InChIKeyJSMYRLRUTISQOE-AWEZNQCLSA-N
MW406.31 g/mol
LogP4.09
Rot. Bonds5

About 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione

1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione (PubChem CID 121449087) has the molecular formula C20H21Cl2N3O2 and a molecular weight of 406.31 g/mol. Its IUPAC name is 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione.

Molecular Properties

Compound Name1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
PubChem CID121449087
Molecular FormulaC20H21Cl2N3O2
Molecular Weight406.31 g/mol
Exact Mass405.10
IUPAC Name1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
SMILESC[C@H]1CN(C(=O)CCC(=O)c2ccccn2)CCN1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H21Cl2N3O2/c1-14-13-24(10-11-25(14)15-5-6-16(21)17(22)12-15)20(27)8-7-19(26)18-4-2-3-9-23-18/h2-6,9,12,14H,7-8,10-11,13H2,1H3/t14-/m0/s1
InChIKeyJSMYRLRUTISQOE-AWEZNQCLSA-N
XLogP4.09
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione with MolForge

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Related Compounds

(3-methyl-4-phenylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 110741099
5-cyclopropyl-5-[3-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 121437603
1-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(6-methyl-3-pyridinyl)butan-1-one
CID 134368750
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-cyclopropylpyrrolidine-2,4-dione
CID 148755454
5-[3-[(3S)-4-(3-chloro-4-fluorophenyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 121437676
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
2-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]-2-oxoacetic acid;1-[(3R)-4-(4-chloro-3-methylphenyl)-3-methylpiperazin-1-yl]propane-1,2-dione
CID 158431444
(3,5-dimethyl-4-phenylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 110662556
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
CID 121448799
(4-methylcyclohexyl)-[(3R)-3-methyl-4-pyridin-2-ylpiperazin-1-yl]methanone
CID 71682644
[2-[(2-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 23736025
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione?
The IUPAC name of 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione (CID 121449087) is 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione.
What is the SMILES notation for 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione?
The canonical SMILES for 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione is C[C@H]1CN(C(=O)CCC(=O)c2ccccn2)CCN1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione?
The InChIKey is JSMYRLRUTISQOE-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21Cl2N3O2/c1-14-13-24(10-11-25(14)15-5-6-16(21)17(22)12-15)20(27)8-7-19(26)18-4-2-3-9-23-18/h2-6,9,12,14H,7-8,10-11,13H2,1H3/t14-/m0/s1.
What are the key properties of 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione?
1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione has a molecular weight of 406.31 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione is sourced from PubChem (CID 121449087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).