2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide

C23H20N4O4 — CID 57398403

IUPAC2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C23H20N4O4/c28-19-11-10-18(21-22(19)26-20(25-21)14-16-4-2-1-3-5-16)23(29)24-13-12-15-6-8-17(9-7-15)27(30)31/h1-11,28H,12-14H2,(H,24,29)(H,25,26)
InChIKeyDLSARYQIXLUYAC-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.74
Rot. Bonds7

About 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide

2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 57398403) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide
PubChem CID57398403
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Name2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide
SMILESO=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12
InChIInChI=1S/C23H20N4O4/c28-19-11-10-18(21-22(19)26-20(25-21)14-16-4-2-1-3-5-16)23(29)24-13-12-15-6-8-17(9-7-15)27(30)31/h1-11,28H,12-14H2,(H,24,29)(H,25,26)
InChIKeyDLSARYQIXLUYAC-UHFFFAOYSA-N
XLogP3.74
TPSA121.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.74
H-Bond Donors ≤ 53
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-benzamido-4-nitro-N-(2-phenylethyl)benzamide
CID 1267964
2-cyclopentyl-7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-1H-benzimidazole-4-carboxamide
CID 44628376
7-hydroxy-N-[2-(4-sulfamoylphenyl)ethyl]-2-thiophen-2-yl-1H-benzimidazole-4-carboxamide
CID 44628153
2-[[2-[(4-nitrophenyl)methylsulfanyl]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 1312543
N-[2-(4-aminophenyl)ethyl]-2-cyclopentyl-7-hydroxy-1H-benzimidazole-4-carboxamide
CID 44628377
2,3-dihydroxy-N-(2-phenylethyl)benzamide
CID 22895318
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-[methyl-[2-(4-nitrophenoxy)acetyl]amino]-N-(2-phenylethyl)benzamide
CID 4930550
N-(2-benzamidoethyl)-2-hydroxy-5-nitrobenzamide
CID 72707126
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
3-amino-N-[2-(4-nitrophenyl)ethyl]-1H-1,2,4-triazole-5-carboxamide
CID 62793855
2,4-dinitro-N-(4-phenylbutyl)benzamide
CID 5161239

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide (CID 57398403) is 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide is O=C(NCCc1ccc([N+](=O)[O-])cc1)c1ccc(O)c2[nH]c(Cc3ccccc3)nc12.
What is the InChIKey of 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is DLSARYQIXLUYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c28-19-11-10-18(21-22(19)26-20(25-21)14-16-4-2-1-3-5-16)23(29)24-13-12-15-6-8-17(9-7-15)27(30)31/h1-11,28H,12-14H2,(H,24,29)(H,25,26).
What are the key properties of 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide?
2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 416.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-7-hydroxy-N-[2-(4-nitrophenyl)ethyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 57398403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).