N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide

C22H18N4O4 — CID 8698014

IUPACN-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1nc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-15-23-18-13-16(11-12-19(18)25(15)17-7-3-2-4-8-17)24-22(27)14-30-21-10-6-5-9-20(21)26(28)29/h2-13H,14H2,1H3,(H,24,27)
InChIKeyXKPQCWPAEFNJRG-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.26
Rot. Bonds6

About N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide

N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide (PubChem CID 8698014) has the molecular formula C22H18N4O4 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide
PubChem CID8698014
Molecular FormulaC22H18N4O4
Molecular Weight402.41 g/mol
Exact Mass402.13
IUPAC NameN-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide
SMILESCc1nc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1
InChIInChI=1S/C22H18N4O4/c1-15-23-18-13-16(11-12-19(18)25(15)17-7-3-2-4-8-17)24-22(27)14-30-21-10-6-5-9-20(21)26(28)29/h2-13H,14H2,1H3,(H,24,27)
InChIKeyXKPQCWPAEFNJRG-UHFFFAOYSA-N
XLogP4.26
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
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 N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide (CID 8698014) is N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide is Cc1nc2cc(NC(=O)COc3ccccc3[N+](=O)[O-])ccc2n1-c1ccccc1.
What is the InChIKey of N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide?
The InChIKey is XKPQCWPAEFNJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O4/c1-15-23-18-13-16(11-12-19(18)25(15)17-7-3-2-4-8-17)24-22(27)14-30-21-10-6-5-9-20(21)26(28)29/h2-13H,14H2,1H3,(H,24,27).
What are the key properties of N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide?
N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide has a molecular weight of 402.41 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylbenzimidazol-5-yl)-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 8698014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).