4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one

C22H24N4O3 — CID 123281251

IUPAC4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H24N4O3/c1-5-22(2)19(27)18(21-24-16-8-6-7-9-17(16)25-21)20(23)26(22)13-10-14(28-3)12-15(11-13)29-4/h6-12,18,23H,5H2,1-4H3,(H,24,25)/b23-20-
InChIKeyYJWQSQQBQBAKRH-ATJXCDBQSA-N
MW392.46 g/mol
LogP3.90
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one

4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one (PubChem CID 123281251) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
PubChem CID123281251
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
SMILES[H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(CC)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C22H24N4O3/c1-5-22(2)19(27)18(21-24-16-8-6-7-9-17(16)25-21)20(23)26(22)13-10-14(28-3)12-15(11-13)29-4/h6-12,18,23H,5H2,1-4H3,(H,24,25)/b23-20-
InChIKeyYJWQSQQBQBAKRH-ATJXCDBQSA-N
XLogP3.90
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one (CID 123281251) is 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one is [H]/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(CC)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one?
The InChIKey is YJWQSQQBQBAKRH-ATJXCDBQSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-5-22(2)19(27)18(21-24-16-8-6-7-9-17(16)25-21)20(23)26(22)13-10-14(28-3)12-15(11-13)29-4/h6-12,18,23H,5H2,1-4H3,(H,24,25)/b23-20-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one?
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one has a molecular weight of 392.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one is sourced from PubChem (CID 123281251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).