N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C17H16N4O3 — CID 939992

IUPACN-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C17H16N4O3/c1-23-13-4-6-16(24-2)12(7-13)9-20-21-17(22)11-3-5-14-15(8-11)19-10-18-14/h3-10H,1-2H3,(H,18,19)(H,21,22)
InChIKeyZZDYXLWJOURXKW-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.34
Rot. Bonds5

About N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 939992) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID939992
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC NameN-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESCOc1ccc(OC)c(C=NNC(=O)c2ccc3nc[nH]c3c2)c1
InChIInChI=1S/C17H16N4O3/c1-23-13-4-6-16(24-2)12(7-13)9-20-21-17(22)11-3-5-14-15(8-11)19-10-18-14/h3-10H,1-2H3,(H,18,19)(H,21,22)
InChIKeyZZDYXLWJOURXKW-UHFFFAOYSA-N
XLogP2.34
TPSA88.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.34
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

N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-methoxybenzamide
CID 6026549
N-[(2,5-dimethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 4193667
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dihydroxybenzamide;hydrate
CID 139077599
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 5391556
N-[(2,5-dimethoxyphenyl)methylideneamino]-3-nitrobenzamide
CID 3949968
N-[(5-methylfuran-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 947650
4-[(Z)-(3H-benzimidazole-5-carbonylhydrazinylidene)methyl]benzoic acid
CID 5423416
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136661365
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]-4-fluorobenzamide
CID 6900272
N-[(E)-1H-indol-3-ylmethylideneamino]-3H-benzimidazole-5-carboxamide
CID 135704659
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4,7-dimethoxy-1H-indole-2-carboxamide
CID 6879756
N-[(Z)-(2,5-dimethoxyphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 5414551

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 939992) is N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is COc1ccc(OC)c(C=NNC(=O)c2ccc3nc[nH]c3c2)c1.
What is the InChIKey of N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZZDYXLWJOURXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-23-13-4-6-16(24-2)12(7-13)9-20-21-17(22)11-3-5-14-15(8-11)19-10-18-14/h3-10H,1-2H3,(H,18,19)(H,21,22).
What are the key properties of N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 324.34 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 939992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).