[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol

C16H17N3O4 — CID 146583059

IUPAC[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol
SMILESCOc1ccc(-c2nc3ccc(C(O)NO)cc3[nH]2)cc1OC
InChIInChI=1S/C16H17N3O4/c1-22-13-6-4-9(8-14(13)23-2)15-17-11-5-3-10(16(20)19-21)7-12(11)18-15/h3-8,16,19-21H,1-2H3,(H,17,18)
InChIKeyFAIUJDLHFJUWKG-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.22
Rot. Bonds5

About [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol

[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol (PubChem CID 146583059) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol
PubChem CID146583059
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol
SMILESCOc1ccc(-c2nc3ccc(C(O)NO)cc3[nH]2)cc1OC
InChIInChI=1S/C16H17N3O4/c1-22-13-6-4-9(8-14(13)23-2)15-17-11-5-3-10(16(20)19-21)7-12(11)18-15/h3-8,16,19-21H,1-2H3,(H,17,18)
InChIKeyFAIUJDLHFJUWKG-UHFFFAOYSA-N
XLogP2.22
TPSA99.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-ol
CID 81432333
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(3-amino-4-methoxyphenyl)-3H-benzimidazol-5-ol
CID 81432559
2-methoxy-4-(6-phenyl-1H-benzimidazol-2-yl)phenol
CID 140987224
2-(3,4-dimethoxyphenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole;trihydrochloride
CID 131704506
2-(3-bromo-4-methoxyphenyl)-5,6-dimethoxy-1H-benzimidazole
CID 110534918
6-bromo-2-(3-methoxy-4-methylphenyl)-1H-benzimidazole
CID 64723120
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
2-methoxy-4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenol
CID 135616944
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
2-[3-methoxy-4-[(2,4,5-trimethylphenyl)methoxy]phenyl]-6-methyl-1H-benzimidazole
CID 19224663
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol (CID 146583059) is [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol is COc1ccc(-c2nc3ccc(C(O)NO)cc3[nH]2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol?
The InChIKey is FAIUJDLHFJUWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c1-22-13-6-4-9(8-14(13)23-2)15-17-11-5-3-10(16(20)19-21)7-12(11)18-15/h3-8,16,19-21H,1-2H3,(H,17,18).
What are the key properties of [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol?
[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol has a molecular weight of 315.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol is sourced from PubChem (CID 146583059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).