4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol

C21H22N4O2 — CID 136724212

IUPAC4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccccc1OCC
InChIInChI=1S/C21H22N4O2/c1-4-27-18-8-6-5-7-16(18)25-12-17(26)19(20(25)22)21-23-14-11-13(2)9-10-15(14)24(21)3/h5-11,22,26H,4,12H2,1-3H3/b22-20-
InChIKeyYHQSKYKXMGKTKX-XDOYNYLZSA-N
MW362.43 g/mol
LogP4.05
Rot. Bonds4

About 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol

4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 136724212) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
PubChem CID136724212
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccccc1OCC
InChIInChI=1S/C21H22N4O2/c1-4-27-18-8-6-5-7-16(18)25-12-17(26)19(20(25)22)21-23-14-11-13(2)9-10-15(14)24(21)3/h5-11,22,26H,4,12H2,1-3H3/b22-20-
InChIKeyYHQSKYKXMGKTKX-XDOYNYLZSA-N
XLogP4.05
TPSA74.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-hydroxyphenyl)-5-imino-2H-pyrrol-3-ol
CID 136724209
1-(5-chloro-2-hydroxyphenyl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724239
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(4-phenylmethoxyphenyl)-2H-pyrrol-3-ol
CID 136724179
5-imino-4-(1-methylbenzimidazol-2-yl)-1-(2-methylphenyl)-2H-pyrrol-3-ol
CID 135529586
1-(5-chloro-2-methoxyphenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 135527820
methyl 3-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 136724201
methyl 2-[4-[4-(1,5-dimethylbenzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]phenyl]acetate
CID 136724194
1-(2,4-difluorophenyl)-5-imino-4-(1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724012
1-(2-ethoxyphenyl)-5-imino-4-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]-2H-pyrrol-3-ol
CID 136725071
4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724172
1-(1-benzylpiperidin-4-yl)-4-(1,5-dimethylbenzimidazol-2-yl)-5-imino-2H-pyrrol-3-ol
CID 136724135
1-(4-hydroxy-2-methylphenyl)-5-imino-4-(5-methoxy-1-methylbenzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724338

Frequently Asked Questions

What is the IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol (CID 136724212) is 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3cc(C)ccc3n2C)=C(O)CN1c1ccccc1OCC.
What is the InChIKey of 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is YHQSKYKXMGKTKX-XDOYNYLZSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-4-27-18-8-6-5-7-16(18)25-12-17(26)19(20(25)22)21-23-14-11-13(2)9-10-15(14)24(21)3/h5-11,22,26H,4,12H2,1-3H3/b22-20-.
What are the key properties of 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol?
4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 362.43 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,5-dimethylbenzimidazol-2-yl)-1-(2-ethoxyphenyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136724212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).