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

C29H36Cl2N4O5 — CID 158431444

IUPAC2-[(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
SMILESCC(=O)C(=O)N1CCN(c2ccc(Cl)c(C)c2)[C@H](C)C1.Cc1cc(N2CCN(C(=O)C(=O)O)C[C@H]2C)ccc1Cl
InChIInChI=1S/C15H19ClN2O2.C14H17ClN2O3/c1-10-8-13(4-5-14(10)16)18-7-6-17(9-11(18)2)15(20)12(3)19;1-9-7-11(3-4-12(9)15)17-6-5-16(8-10(17)2)13(18)14(19)20/h4-5,8,11H,6-7,9H2,1-3H3;3-4,7,10H,5-6,8H2,1-2H3,(H,19,20)/t11-;10-/m11/s1
InChIKeyHBRWWKMLGACPIL-OYVFXSTNSA-N
MW591.54 g/mol
LogP4.04
Rot. Bonds3

About 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

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 (PubChem CID 158431444) has the molecular formula C29H36Cl2N4O5 and a molecular weight of 591.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID158431444
Molecular FormulaC29H36Cl2N4O5
Molecular Weight591.54 g/mol
Exact Mass590.21
IUPAC Name2-[(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
SMILESCC(=O)C(=O)N1CCN(c2ccc(Cl)c(C)c2)[C@H](C)C1.Cc1cc(N2CCN(C(=O)C(=O)O)C[C@H]2C)ccc1Cl
InChIInChI=1S/C15H19ClN2O2.C14H17ClN2O3/c1-10-8-13(4-5-14(10)16)18-7-6-17(9-11(18)2)15(20)12(3)19;1-9-7-11(3-4-12(9)15)17-6-5-16(8-10(17)2)13(18)14(19)20/h4-5,8,11H,6-7,9H2,1-3H3;3-4,7,10H,5-6,8H2,1-2H3,(H,19,20)/t11-;10-/m11/s1
InChIKeyHBRWWKMLGACPIL-OYVFXSTNSA-N
XLogP4.04
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
CID 68681199
1-[(3S)-4-(3,4-dichlorophenyl)-3-methylpiperazin-1-yl]-4-pyridin-2-ylbutane-1,4-dione
CID 121449087
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
N-(2-chlorophenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 3814610
N-(3,4-dichlorophenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carbothioamide
CID 23910009
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
ethyl 3-methyl-4-phenylpiperazine-1-carboxylate
CID 110658014
N-(5-chloro-2-methylphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carbothioamide
CID 17269939
(4-chloro-1-methylpyrazol-5-yl)-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]methanone
CID 17126686
(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
CID 53385476
[4-(3-chlorophenyl)-3-methylpiperazin-1-yl]-naphthalen-1-ylmethanone
CID 172718678

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C(=O)N1CCN(c2ccc(Cl)c(C)c2)[C@H](C)C1.Cc1cc(N2CCN(C(=O)C(=O)O)C[C@H]2C)ccc1Cl.
What is the InChIKey of 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?
The InChIKey is HBRWWKMLGACPIL-OYVFXSTNSA-N. The full InChI is InChI=1S/C15H19ClN2O2.C14H17ClN2O3/c1-10-8-13(4-5-14(10)16)18-7-6-17(9-11(18)2)15(20)12(3)19;1-9-7-11(3-4-12(9)15)17-6-5-16(8-10(17)2)13(18)14(19)20/h4-5,8,11H,6-7,9H2,1-3H3;3-4,7,10H,5-6,8H2,1-2H3,(H,19,20)/t11-;10-/m11/s1.
What are the key properties of 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?
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 has a molecular weight of 591.54 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158431444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).