N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide

C21H16N4O4 — CID 17093079

IUPACN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O4/c1-29-19-11-8-14(20-22-16-4-2-3-5-17(16)23-20)12-18(19)24-21(26)13-6-9-15(10-7-13)25(27)28/h2-12H,1H3,(H,22,23)(H,24,26)
InChIKeyHCJAGUKBALPVLX-UHFFFAOYSA-N
MW388.38 g/mol
LogP4.40
Rot. Bonds5

About N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide

N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide (PubChem CID 17093079) has the molecular formula C21H16N4O4 and a molecular weight of 388.38 g/mol. Its IUPAC name is N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
PubChem CID17093079
Molecular FormulaC21H16N4O4
Molecular Weight388.38 g/mol
Exact Mass388.12
IUPAC NameN-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
SMILESCOc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N4O4/c1-29-19-11-8-14(20-22-16-4-2-3-5-17(16)23-20)12-18(19)24-21(26)13-6-9-15(10-7-13)25(27)28/h2-12H,1H3,(H,22,23)(H,24,26)
InChIKeyHCJAGUKBALPVLX-UHFFFAOYSA-N
XLogP4.40
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 54.40
H-Bond Donors ≤ 52
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

N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-ethoxy-3-nitrobenzamide
CID 17093048
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-2-nitrobenzamide
CID 17093072
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 166180424
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-nitrobenzamide
CID 3584641
N-[[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]carbamothioyl]-4-propan-2-ylbenzamide
CID 17092952
N-[5-(1H-benzimidazol-2-yl)-2-chlorophenyl]-3,4,5-trimethoxybenzamide
CID 2033052
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17093131
4-methoxy-N-(2-methoxy-5-nitrophenyl)benzamide
CID 871212
N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-2-(4-nitrophenoxy)acetamide
CID 46785986

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?
The IUPAC name of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide (CID 17093079) is N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide is COc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?
The InChIKey is HCJAGUKBALPVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O4/c1-29-19-11-8-14(20-22-16-4-2-3-5-17(16)23-20)12-18(19)24-21(26)13-6-9-15(10-7-13)25(27)28/h2-12H,1H3,(H,22,23)(H,24,26).
What are the key properties of N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide?
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide has a molecular weight of 388.38 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide is sourced from PubChem (CID 17093079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).