2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole

C23H28N4O3 — CID 162623834

IUPAC2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole
SMILESCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN2CCCCC2)cc1
InChIInChI=1S/C23H28N4O3/c1-2-30-20-9-6-18(7-10-20)16-23-24-21-17-19(27(28)29)8-11-22(21)26(23)15-14-25-12-4-3-5-13-25/h6-11,17H,2-5,12-16H2,1H3
InChIKeyUMGXRAISFRUVKD-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.42
Rot. Bonds8

About 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole

2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole (PubChem CID 162623834) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole.

Molecular Properties

Compound Name2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole
PubChem CID162623834
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole
SMILESCCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN2CCCCC2)cc1
InChIInChI=1S/C23H28N4O3/c1-2-30-20-9-6-18(7-10-20)16-23-24-21-17-19(27(28)29)8-11-22(21)26(23)15-14-25-12-4-3-5-13-25/h6-11,17H,2-5,12-16H2,1H3
InChIKeyUMGXRAISFRUVKD-UHFFFAOYSA-N
XLogP4.42
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole?
The IUPAC name of 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole (CID 162623834) is 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole.
What is the SMILES notation for 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole?
The canonical SMILES for 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole is CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN2CCCCC2)cc1.
What is the InChIKey of 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole?
The InChIKey is UMGXRAISFRUVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-2-30-20-9-6-18(7-10-20)16-23-24-21-17-19(27(28)29)8-11-22(21)26(23)15-14-25-12-4-3-5-13-25/h6-11,17H,2-5,12-16H2,1H3.
What are the key properties of 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole?
2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole has a molecular weight of 408.50 g/mol, XLogP of 4.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxyphenyl)methyl]-5-nitro-1-(2-piperidin-1-ylethyl)benzimidazole is sourced from PubChem (CID 162623834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).