(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione

C26H26N4O4 — CID 98130898

IUPAC(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN[C@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)cc1OC
InChIInChI=1S/C26H26N4O4/c1-33-23-13-8-18(16-24(23)34-2)14-15-27-22-17-25(31)30(26(22)32)21-11-9-20(10-12-21)29-28-19-6-4-3-5-7-19/h3-13,16,22,27H,14-15,17H2,1-2H3/b29-28+/t22-/m0/s1
InChIKeyUWIJXDXRDFCVLY-VHDCPZOCSA-N
MW458.52 g/mol
LogP4.58
Rot. Bonds9

About (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione

(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione (PubChem CID 98130898) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
PubChem CID98130898
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
SMILESCOc1ccc(CCN[C@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)cc1OC
InChIInChI=1S/C26H26N4O4/c1-33-23-13-8-18(16-24(23)34-2)14-15-27-22-17-25(31)30(26(22)32)21-11-9-20(10-12-21)29-28-19-6-4-3-5-7-19/h3-13,16,22,27H,14-15,17H2,1-2H3/b29-28+/t22-/m0/s1
InChIKeyUWIJXDXRDFCVLY-VHDCPZOCSA-N
XLogP4.58
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-(3-methoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 98130910
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(3-fluoro-4-methoxyphenyl)pyrrolidine-2,5-dione
CID 4224838
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-ethoxyphenyl)pyrrolidine-2,5-dione
CID 2877150
(3S)-3-[2-(4-chlorophenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 98130913
(3S)-3-[2-(4-methoxyphenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 742571
3-[2-(2-fluorophenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione
CID 4064727
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 4206873
1-(4-methoxyphenyl)-3-[2-(2-methoxyphenyl)ethylamino]pyrrolidine-2,5-dione
CID 2927944
(3R)-3-[2-(2-methoxyphenyl)ethylamino]-1-(4-methylphenyl)pyrrolidine-2,5-dione
CID 822039
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
(3R)-3-[2-(4-chlorophenyl)ethylamino]-1-phenylpyrrolidine-2,5-dione
CID 708153
(3S)-1-(4-methoxyphenyl)-3-(3-phenylpropylamino)pyrrolidine-2,5-dione
CID 2162408

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione (CID 98130898) is (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione is COc1ccc(CCN[C@H]2CC(=O)N(c3ccc(/N=N/c4ccccc4)cc3)C2=O)cc1OC.
What is the InChIKey of (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
The InChIKey is UWIJXDXRDFCVLY-VHDCPZOCSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-33-23-13-8-18(16-24(23)34-2)14-15-27-22-17-25(31)30(26(22)32)21-11-9-20(10-12-21)29-28-19-6-4-3-5-7-19/h3-13,16,22,27H,14-15,17H2,1-2H3/b29-28+/t22-/m0/s1.
What are the key properties of (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione?
(3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione has a molecular weight of 458.52 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-phenyldiazenylphenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98130898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).