2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide

C17H16N4O3 — CID 123439643

IUPAC2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-2-14(16(18)22)20-15-6-4-3-5-13(15)19-17(20)11-7-9-12(10-8-11)21(23)24/h3-10,14H,2H2,1H3,(H2,18,22)
InChIKeyARFYHUSTGYFZCR-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.05
Rot. Bonds5

About 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide

2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide (PubChem CID 123439643) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide.

Molecular Properties

Compound Name2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
PubChem CID123439643
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide
SMILESCCC(C(N)=O)n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21
InChIInChI=1S/C17H16N4O3/c1-2-14(16(18)22)20-15-6-4-3-5-13(15)19-17(20)11-7-9-12(10-8-11)21(23)24/h3-10,14H,2H2,1H3,(H2,18,22)
InChIKeyARFYHUSTGYFZCR-UHFFFAOYSA-N
XLogP3.05
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82144650
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
3-[2-(4-nitrophenyl)benzimidazol-1-yl]propanethioamide
CID 82149835
2-[2-(4-nitrophenyl)benzimidazol-1-yl]ethanol
CID 82149303
2-[2-(3-hydroxyphenyl)benzimidazol-1-yl]butanoic acid
CID 82162057
methyl 2-(2-aminobenzimidazol-1-yl)butanoate
CID 82358918
methyl 2-(2-methylbenzimidazol-1-yl)butanoate
CID 4000704
2-(4-nitrophenyl)-1-(2,4,6-trimethylphenyl)benzimidazole;4-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]aniline
CID 161244562
2-[2-(4-chlorophenyl)benzimidazol-1-yl]-4-methylpentanoic acid
CID 142760440
4-(1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915596
ethyl 2-(2-propylbenzimidazol-1-yl)butanoate
CID 115970669
1-methyl-2-(4-nitrophenyl)benzimidazole;2-(4-nitrophenyl)-1H-benzimidazole
CID 159281006

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide?
The IUPAC name of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide (CID 123439643) is 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide.
What is the SMILES notation for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide?
The canonical SMILES for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide is CCC(C(N)=O)n1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc21.
What is the InChIKey of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide?
The InChIKey is ARFYHUSTGYFZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-2-14(16(18)22)20-15-6-4-3-5-13(15)19-17(20)11-7-9-12(10-8-11)21(23)24/h3-10,14H,2H2,1H3,(H2,18,22).
What are the key properties of 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide?
2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide has a molecular weight of 324.34 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitrophenyl)benzimidazol-1-yl]butanamide is sourced from PubChem (CID 123439643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).