2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide

C19H22N4O3 — CID 91902943

IUPAC2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
SMILESCCCCOc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-3-4-9-26-16-8-6-12(11-17(16)25-2)18-21-14-7-5-13(19(24)23-20)10-15(14)22-18/h5-8,10-11H,3-4,9,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWXHRAKXKSOZOOF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds7

About 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide

2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide (PubChem CID 91902943) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide.

Molecular Properties

Compound Name2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
PubChem CID91902943
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide
SMILESCCCCOc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC
InChIInChI=1S/C19H22N4O3/c1-3-4-9-26-16-8-6-12(11-17(16)25-2)18-21-14-7-5-13(19(24)23-20)10-15(14)22-18/h5-8,10-11H,3-4,9,20H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyWXHRAKXKSOZOOF-UHFFFAOYSA-N
XLogP3.02
TPSA102.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3,4-dimethoxyphenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902915
2-(4-hexoxy-3-methoxyphenyl)-1H-benzimidazole
CID 19224099
2-phenyl-3H-benzimidazole-5-carbohydrazide
CID 17010632
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-bromophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91673674
methyl 2-(4-propoxyphenyl)-3H-benzimidazole-5-carboxylate
CID 91902829
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
2-(4-methoxy-3-propoxyphenyl)-1H-benzimidazole
CID 110539403
methyl 2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-3H-benzimidazole-5-carboxylate
CID 91902865
2-[4-methoxy-3-(methoxymethyl)phenyl]-3H-benzimidazole-5-carboxylic acid
CID 46984084
2-(4-fluoro-3-methoxyphenyl)-3H-benzimidazole-5-carboxylic acid
CID 81288878

Frequently Asked Questions

What is the IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The IUPAC name of 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide (CID 91902943) is 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide.
What is the SMILES notation for 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The canonical SMILES for 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide is CCCCOc1ccc(-c2nc3ccc(C(=O)NN)cc3[nH]2)cc1OC.
What is the InChIKey of 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
The InChIKey is WXHRAKXKSOZOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-3-4-9-26-16-8-6-12(11-17(16)25-2)18-21-14-7-5-13(19(24)23-20)10-15(14)22-18/h5-8,10-11H,3-4,9,20H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide?
2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide has a molecular weight of 354.41 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butoxy-3-methoxyphenyl)-3H-benzimidazole-5-carbohydrazide is sourced from PubChem (CID 91902943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).