2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide

C18H18N4O4 — CID 46686317

IUPAC2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
SMILESCCCn1c(NC(=O)COc2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C18H18N4O4/c1-2-10-21-16-9-4-3-8-15(16)19-18(21)20-17(23)12-26-14-7-5-6-13(11-14)22(24)25/h3-9,11H,2,10,12H2,1H3,(H,19,20,23)
InChIKeyJIZDZKZWDKCLES-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.37
Rot. Bonds7

About 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide

2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide (PubChem CID 46686317) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
PubChem CID46686317
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide
SMILESCCCn1c(NC(=O)COc2cccc([N+](=O)[O-])c2)nc2ccccc21
InChIInChI=1S/C18H18N4O4/c1-2-10-21-16-9-4-3-8-15(16)19-18(21)20-17(23)12-26-14-7-5-6-13(11-14)22(24)25/h3-9,11H,2,10,12H2,1H3,(H,19,20,23)
InChIKeyJIZDZKZWDKCLES-UHFFFAOYSA-N
XLogP3.37
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.37
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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Related Compounds

3-nitro-N-[1-(2-phenoxyethyl)benzimidazol-2-yl]benzamide
CID 1492393
diethyl-[2-[2-[(2-phenoxyacetyl)amino]benzimidazol-1-yl]ethyl]azanium
CID 7423926
N-(1-ethylbenzimidazol-2-yl)-2-(4-methoxyphenoxy)acetamide
CID 6494094
2-(2-oxoquinoxalin-1-yl)-N-(1-propylbenzimidazol-2-yl)acetamide
CID 16585553
2-[(1-butylbenzimidazol-2-yl)carbamoyl]-5-nitrobenzoic acid
CID 56690839
4-methoxy-N-(1-propylbenzimidazol-2-yl)butanamide
CID 35280168
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
ethane;N-[1-[2-(4-methylpiperazin-1-yl)ethyl]benzimidazol-2-yl]-3-nitrobenzamide
CID 159428795
N-(2-ethyl-6-methylphenyl)-2-(3-nitrophenoxy)acetamide
CID 7865149
N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-(3-nitrophenoxy)acetamide
CID 83090279
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
2-[[2-(3-nitrophenoxy)acetyl]amino]benzoic acid
CID 877684

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide?
The IUPAC name of 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide (CID 46686317) is 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide?
The canonical SMILES for 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide is CCCn1c(NC(=O)COc2cccc([N+](=O)[O-])c2)nc2ccccc21.
What is the InChIKey of 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide?
The InChIKey is JIZDZKZWDKCLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-2-10-21-16-9-4-3-8-15(16)19-18(21)20-17(23)12-26-14-7-5-6-13(11-14)22(24)25/h3-9,11H,2,10,12H2,1H3,(H,19,20,23).
What are the key properties of 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide?
2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide has a molecular weight of 354.37 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenoxy)-N-(1-propylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 46686317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).