4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one

C25H24N4O4 — CID 123909622

IUPAC4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(c2ccco2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H24N4O4/c1-25(20-10-7-11-33-20)22(30)21(23-27-18-8-5-6-9-19(18)28-23)24(26-2)29(25)15-12-16(31-3)14-17(13-15)32-4/h5-14,21H,1-4H3,(H,27,28)/b26-24-
InChIKeyBZCUEYCHJBSHGL-LCUIJRPUSA-N
MW444.49 g/mol
LogP4.29
Rot. Bonds5

About 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one

4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one (PubChem CID 123909622) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one
PubChem CID123909622
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Name4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one
SMILESC/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(c2ccco2)N1c1cc(OC)cc(OC)c1
InChIInChI=1S/C25H24N4O4/c1-25(20-10-7-11-33-20)22(30)21(23-27-18-8-5-6-9-19(18)28-23)24(26-2)29(25)15-12-16(31-3)14-17(13-15)32-4/h5-14,21H,1-4H3,(H,27,28)/b26-24-
InChIKeyBZCUEYCHJBSHGL-LCUIJRPUSA-N
XLogP4.29
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(2-hydroxypropyl)-2-methyl-5-methyliminopyrrolidin-3-one
CID 123153794
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-ethylimino-2,2-dimethylpyrrolidin-3-one
CID 123703047
N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-methyl-5-methylimino-3-oxopyrrolidin-2-yl]ethyl]propanamide
CID 123485559
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
N-[2-[4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2-methyl-3-oxopyrrolidin-2-yl]ethyl]acetamide
CID 123149479
3-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-imino-1,9-diazaspiro[4.5]decan-4-one
CID 123903927
N-[2-[6-(1H-benzimidazol-2-yl)-4-(3,5-dimethoxyphenyl)-3-methyl-5-methylimino-1,4-oxazepan-3-yl]ethyl]-2-methoxyacetamide
CID 123817253
4-(1H-benzimidazol-2-yl)-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 3806388
ethyl 2-(1H-benzimidazol-2-yl)-3-ethyl-1-(4-methoxyphenyl)-4-oxoazetidine-2-carboxylate
CID 141489995
(4S)-4-(1H-benzimidazol-2-yl)-1-methylpyrrolidin-2-one
CID 40500171
dimethyl 4-(1H-benzimidazol-2-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 685415
(4S)-4-(1H-benzimidazol-2-yl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 40712600

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one (CID 123909622) is 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one is C/N=C1/C(c2nc3ccccc3[nH]2)C(=O)C(C)(c2ccco2)N1c1cc(OC)cc(OC)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one?
The InChIKey is BZCUEYCHJBSHGL-LCUIJRPUSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-25(20-10-7-11-33-20)22(30)21(23-27-18-8-5-6-9-19(18)28-23)24(26-2)29(25)15-12-16(31-3)14-17(13-15)32-4/h5-14,21H,1-4H3,(H,27,28)/b26-24-.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one?
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one has a molecular weight of 444.49 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-(furan-2-yl)-2-methyl-5-methyliminopyrrolidin-3-one is sourced from PubChem (CID 123909622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).