4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol

C22H24N4O2 — CID 136608800

IUPAC4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
SMILES[H]/N=C1\C(c2nc3ccccc3[nH]2)=C(O)C(C)(C)N1c1cc(CC)cc(OC)c1
InChIInChI=1S/C22H24N4O2/c1-5-13-10-14(12-15(11-13)28-4)26-20(23)18(19(27)22(26,2)3)21-24-16-8-6-7-9-17(16)25-21/h6-12,23,27H,5H2,1-4H3,(H,24,25)/b23-20+
InChIKeyHHAXRRCSXJGRAI-BSYVCWPDSA-N
MW376.46 g/mol
LogP4.68
Rot. Bonds4

About 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol

4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol (PubChem CID 136608800) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
PubChem CID136608800
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol
SMILES[H]/N=C1\C(c2nc3ccccc3[nH]2)=C(O)C(C)(C)N1c1cc(CC)cc(OC)c1
InChIInChI=1S/C22H24N4O2/c1-5-13-10-14(12-15(11-13)28-4)26-20(23)18(19(27)22(26,2)3)21-24-16-8-6-7-9-17(16)25-21/h6-12,23,27H,5H2,1-4H3,(H,24,25)/b23-20+
InChIKeyHHAXRRCSXJGRAI-BSYVCWPDSA-N
XLogP4.68
TPSA85.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136608753
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724105
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-imino-2-methylpyrrolidin-3-one
CID 123281251
7-(1H-benzimidazol-2-yl)-5-(3,5-dimethoxycyclohexa-1,5-dien-1-yl)-6-imino-5-azaspiro[3.4]oct-7-en-8-ol
CID 163916981
ethyl 2-[4-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724108
4-(1H-benzimidazol-2-yl)-1-(3,5-dimethoxyphenyl)-2-ethyl-5-(methylamino)pyrrol-3-ol
CID 123675902
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
4-(1H-benzimidazol-2-yl)-5-imino-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 135584870
4-(1H-benzimidazol-2-yl)-2-[2-[[3-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2-(2-pyrrolidin-1-ylethyl)-2H-pyrrol-1-yl]-5-methoxyphenoxy]methylamino]ethyl]-1-(3,5-dimethoxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 137128401
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724449
4-(1H-benzimidazol-2-yl)-1-(2,6-dimethoxy-4-pyridinyl)-5-imino-2H-pyrrol-3-ol;4-(1H-benzimidazol-2-yl)-1-(4,6-dimethoxy-2-pyridinyl)-5-imino-2H-pyrrol-3-ol;(2S)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;(2R)-4-(1,3-dihydroindol-2-ylidene)-1-(3,5-dimethoxyphenyl)-5-imino-2-methylpyrrolidin-3-one;4-(1,3-dihydroindol-2-ylidene)-1-(3-ethyl-5-methoxyphenyl)-2,2-dimethyl-5-methyliminopyrrolidin-3-one;1-(3,5-dimethoxyphenyl)-2,2-dimethyl-5-(methylamino)-4-(1-methylbenzimidazol-2-yl)pyrrol-3-one
CID 160609662
4-(1H-benzimidazol-2-yl)-5-imino-1-(2-phenylethyl)-2H-pyrrol-3-ol
CID 135491329

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol (CID 136608800) is 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol is [H]/N=C1\C(c2nc3ccccc3[nH]2)=C(O)C(C)(C)N1c1cc(CC)cc(OC)c1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol?
The InChIKey is HHAXRRCSXJGRAI-BSYVCWPDSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-5-13-10-14(12-15(11-13)28-4)26-20(23)18(19(27)22(26,2)3)21-24-16-8-6-7-9-17(16)25-21/h6-12,23,27H,5H2,1-4H3,(H,24,25)/b23-20+.
What are the key properties of 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol?
4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol has a molecular weight of 376.46 g/mol, XLogP of 4.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-1-(3-ethyl-5-methoxyphenyl)-5-imino-2,2-dimethylpyrrol-3-ol is sourced from PubChem (CID 136608800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).