N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide

C17H16N4O4 — CID 682224

IUPACN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O4/c22-17(11-25-13-7-5-12(6-8-13)21(23)24)18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8H,9-11H2,(H,18,22)(H,19,20)
InChIKeyKPWPXJKCUXQKME-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.21
Rot. Bonds7

About N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide (PubChem CID 682224) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide
PubChem CID682224
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide
SMILESO=C(COc1ccc([N+](=O)[O-])cc1)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C17H16N4O4/c22-17(11-25-13-7-5-12(6-8-13)21(23)24)18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8H,9-11H2,(H,18,22)(H,19,20)
InChIKeyKPWPXJKCUXQKME-UHFFFAOYSA-N
XLogP2.21
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.21
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-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide
CID 1183113
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 724128
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-chlorophenoxy)acetamide
CID 2066617
N-(2-(1H-Benzimidazol-2-YL)ethyl)-4-phenoxybutanamide
CID 1570038
Thiourea, N-(1H-benzimidazol-2-ylmethyl)-N'-(4-ethoxyphenyl)-
CID 2108350
N-{2-[1-(2-phenoxyethyl)benzimidazol-2-yl]ethyl}acetamide
CID 2989208
2-Methyl-1-[2-(4-nitrophenoxy)ethyl]benzimidazole
CID 771866
2-(1H-benzimidazol-2-yl)-N-(4-methoxyphenyl)acetamide
CID 870180
2-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]-N-(2-butoxyphenyl)acetamide
CID 3240826
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(3,5-dimethylphenoxy)acetamide
CID 671013
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2,4-dimethylphenoxy)acetamide
CID 698993
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-phenoxyacetamide
CID 721475

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The IUPAC name of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide (CID 682224) is N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide.
What is the SMILES notation for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The canonical SMILES for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide is O=C(COc1ccc([N+](=O)[O-])cc1)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
The InChIKey is KPWPXJKCUXQKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-17(11-25-13-7-5-12(6-8-13)21(23)24)18-10-9-16-19-14-3-1-2-4-15(14)20-16/h1-8H,9-11H2,(H,18,22)(H,19,20).
What are the key properties of N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide?
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide has a molecular weight of 340.34 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(4-nitrophenoxy)acetamide is sourced from PubChem (CID 682224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).