1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

C19H22N4O3 — CID 136608734

IUPAC1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3c([nH]2)CCCC3)=C(O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H22N4O3/c1-25-12-7-11(8-13(9-12)26-2)23-10-16(24)17(18(23)20)19-21-14-5-3-4-6-15(14)22-19/h7-9,20,24H,3-6,10H2,1-2H3,(H,21,22)/b20-18-
InChIKeyUCDXLSZNOMJDFY-ZZEZOPTASA-N
MW354.41 g/mol
LogP3.07
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol

1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (PubChem CID 136608734) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
PubChem CID136608734
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3c([nH]2)CCCC3)=C(O)CN1c1cc(OC)cc(OC)c1
InChIInChI=1S/C19H22N4O3/c1-25-12-7-11(8-13(9-12)26-2)23-10-16(24)17(18(23)20)19-21-14-5-3-4-6-15(14)22-19/h7-9,20,24H,3-6,10H2,1-2H3,(H,21,22)/b20-18-
InChIKeyUCDXLSZNOMJDFY-ZZEZOPTASA-N
XLogP3.07
TPSA94.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-1-(4-propan-2-yloxyphenyl)-2H-pyrrol-3-ol
CID 136724487
1-(3-chlorophenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724483
1-(4-butylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724449
6-bromo-2-[3-hydroxy-5-imino-1-(4-methoxyphenyl)-2H-pyrrol-4-yl]-3H-quinazolin-4-one
CID 135424159
1-(3,5-dimethoxyphenyl)-5-imino-4-thieno[3,4-d][1,3]oxazol-2-yl-2H-pyrrol-3-ol
CID 137128407
N-[4-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]phenyl]acetamide
CID 136724486
methyl 3-[3-hydroxy-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-1-yl]benzoate
CID 136724460
1-(2,3-dimethylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724479
4-(1H-benzimidazol-2-yl)-1-(3,5-dichlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398824
1-(5-chloro-2-methylphenyl)-5-imino-4-(6-methoxy-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol
CID 136724473
5-imino-1-(3-methoxyphenyl)-4-phenyl-2H-pyrrol-3-ol
CID 135512441
4-(4-chlorophenyl)-5-imino-1-(3-methoxyphenyl)-2H-pyrrol-3-ol
CID 135709455

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol (CID 136608734) is 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3c([nH]2)CCCC3)=C(O)CN1c1cc(OC)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
The InChIKey is UCDXLSZNOMJDFY-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H22N4O3/c1-25-12-7-11(8-13(9-12)26-2)23-10-16(24)17(18(23)20)19-21-14-5-3-4-6-15(14)22-19/h7-9,20,24H,3-6,10H2,1-2H3,(H,21,22)/b20-18-.
What are the key properties of 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol?
1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol has a molecular weight of 354.41 g/mol, XLogP of 3.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-5-imino-4-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)-2H-pyrrol-3-ol is sourced from PubChem (CID 136608734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).