N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

C16H16N4O2 — CID 3110998

IUPACN-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-14-8-7-11(9-15(14)22-2)10-17-20-16-18-12-5-3-4-6-13(12)19-16/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyDJKQOEXUDHHMJK-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.03
Rot. Bonds5

About N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine

N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (PubChem CID 3110998) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
PubChem CID3110998
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC NameN-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine
SMILESCOc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC
InChIInChI=1S/C16H16N4O2/c1-21-14-8-7-11(9-15(14)22-2)10-17-20-16-18-12-5-3-4-6-13(12)19-16/h3-10H,1-2H3,(H2,18,19,20)
InChIKeyDJKQOEXUDHHMJK-UHFFFAOYSA-N
XLogP3.03
TPSA71.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenyl)-1H-1,3-benzodiazole
CID 345686
2-[(3,4-dimethoxyphenyl)methyl]-1H-1,3-benzodiazole
CID 393989
2-hydroxy-3-methoxybenzaldehyde 1H-benzimidazol-2-ylhydrazone
CID 135533746
2-(1,3-benzodioxol-5-yl)-1H-benzimidazole
CID 242962
N-(3,4-dimethoxybenzyl)-1-ethyl-1H-benzimidazol-2-amine
CID 937788
2-(1H-benzimidazol-2-ylsulfanyl)-N'-[(1E)-1-(4-hydroxy-3-methoxyphenyl)ethylidene]acetohydrazide
CID 135642403
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(3-methoxybenzylidene)propanehydrazide
CID 6889114
2-(3-methoxyphenyl)-1H-1,3-benzodiazole
CID 794634
(E)-2-(1H-benzo[d]imidazol-2-yl)-3-(4-((2-fluorobenzyl)oxy)-3-methoxyphenyl)acrylonitrile
CID 5711811
2-[(2E)-2-(2H-1,3-benzodioxol-5-ylmethylidene)hydrazin-1-yl]-1H-1,3-benzodiazole
CID 5723398
N'-(3,4-Dimethoxybenzylidene)-1H-benzimidazole-6-carbohydrazide
CID 9557788
2-[(2E)-(2,4,5-trimethoxybenzylidene)hydrazinylidene]-2,3-dihydro-1H-benzimidazole
CID 9632764

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine (CID 3110998) is N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is COc1ccc(C=NNc2nc3ccccc3[nH]2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
The InChIKey is DJKQOEXUDHHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-21-14-8-7-11(9-15(14)22-2)10-17-20-16-18-12-5-3-4-6-13(12)19-16/h3-10H,1-2H3,(H2,18,19,20).
What are the key properties of N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine?
N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine has a molecular weight of 296.33 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methylideneamino]-1H-benzimidazol-2-amine is sourced from PubChem (CID 3110998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).