2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide

C16H16N4O3 — CID 91902915

IUPAC2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC
InChIInChI=1S/C16H16N4O3/c1-22-13-6-4-9(8-14(13)23-2)15-18-11-5-3-10(16(21)20-17)7-12(11)19-15/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySHJFRVALZNACPM-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.85
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide

2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 91902915) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
PubChem CID91902915
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
SMILESCOc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC
InChIInChI=1S/C16H16N4O3/c1-22-13-6-4-9(8-14(13)23-2)15-18-11-5-3-10(16(21)20-17)7-12(11)19-15/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21)
InChIKeySHJFRVALZNACPM-UHFFFAOYSA-N
XLogP1.85
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902943
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
2-(4-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-ol
CID 81432333
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
methyl 2-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-3H-benzimidazole-5-carboxylate
CID 91902866
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
1-[2-(4-amino-3-methoxyphenyl)-3H-benzimidazol-5-yl]-2,2-dimethylpropan-1-one
CID 58408680
2-[3-chloro-4-(3,4-dimethoxyphenoxy)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 68841961
[2-(3,4-dimethoxyphenyl)-3H-benzimidazol-5-yl]-(hydroxyamino)methanol
CID 146583059

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide (CID 91902915) is 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide is COc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is SHJFRVALZNACPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c1-22-13-6-4-9(8-14(13)23-2)15-18-11-5-3-10(16(21)20-17)7-12(11)19-15/h3-8H,17H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 312.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 91902915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).