1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride

C24H32ClN3O6 — CID 139953981

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
SMILESCOc1ccc(CNCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c(OC)c1.Cl
InChIInChI=1S/C24H31N3O6.ClH/c1-30-19-7-5-17(21(13-19)32-3)15-25-9-10-26-11-12-27(24(29)23(26)28)16-18-6-8-20(31-2)14-22(18)33-4;/h5-8,13-14,25H,9-12,15-16H2,1-4H3;1H
InChIKeyFEUNSKOINUVQDW-UHFFFAOYSA-N
MW493.99 g/mol
LogP2.10
Rot. Bonds11

About 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride

1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride (PubChem CID 139953981) has the molecular formula C24H32ClN3O6 and a molecular weight of 493.99 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
PubChem CID139953981
Molecular FormulaC24H32ClN3O6
Molecular Weight493.99 g/mol
Exact Mass493.20
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride
SMILESCOc1ccc(CNCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c(OC)c1.Cl
InChIInChI=1S/C24H31N3O6.ClH/c1-30-19-7-5-17(21(13-19)32-3)15-25-9-10-26-11-12-27(24(29)23(26)28)16-18-6-8-20(31-2)14-22(18)33-4;/h5-8,13-14,25H,9-12,15-16H2,1-4H3;1H
InChIKeyFEUNSKOINUVQDW-UHFFFAOYSA-N
XLogP2.10
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]imidazolidin-2-one
CID 63363032
2-[2-[(2,4-dimethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295831
2-[(2,4-dimethoxyphenyl)methylamino]ethanethiol
CID 115223928
3-[(2,4-dimethoxyphenyl)methylamino]propanenitrile
CID 28728146
methyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-5-yl]acetate
CID 57443431
1-[(2,4-dimethoxyphenyl)methyl]-4-[3-(3-isocyanophenoxy)propyl]piperazine-2,3-dione
CID 58996580
N-[(2,4-dimethoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17293467
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
N-[(2,4-dimethoxyphenyl)methyl]-2-pyrazol-1-ylethanamine
CID 61070547
N-[(2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine;hydrochloride
CID 17293463
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride (CID 139953981) is 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride is COc1ccc(CNCCN2CCN(Cc3ccc(OC)cc3OC)C(=O)C2=O)c(OC)c1.Cl.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride?
The InChIKey is FEUNSKOINUVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O6.ClH/c1-30-19-7-5-17(21(13-19)32-3)15-25-9-10-26-11-12-27(24(29)23(26)28)16-18-6-8-20(31-2)14-22(18)33-4;/h5-8,13-14,25H,9-12,15-16H2,1-4H3;1H.
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride?
1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride has a molecular weight of 493.99 g/mol, XLogP of 2.10, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-4-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]piperazine-2,3-dione;hydrochloride is sourced from PubChem (CID 139953981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).