N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide

C14H17N5O4 — CID 36790213

IUPACN-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
SMILESCn1cnc([N+](=O)[O-])c1NCCNC(=O)COc1ccccc1
InChIInChI=1S/C14H17N5O4/c1-18-10-17-14(19(21)22)13(18)16-8-7-15-12(20)9-23-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3,(H,15,20)
InChIKeyYCNJESZXDSIDGC-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.94
Rot. Bonds8

About N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide

N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide (PubChem CID 36790213) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
PubChem CID36790213
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC NameN-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide
SMILESCn1cnc([N+](=O)[O-])c1NCCNC(=O)COc1ccccc1
InChIInChI=1S/C14H17N5O4/c1-18-10-17-14(19(21)22)13(18)16-8-7-15-12(20)9-23-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3,(H,15,20)
InChIKeyYCNJESZXDSIDGC-UHFFFAOYSA-N
XLogP0.94
TPSA111.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 18095737
2-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethoxy]ethanol
CID 60677592
N-[2-(3-aminophenoxy)ethyl]-3-methyl-5-nitroimidazol-4-amine
CID 63238026
2-(4-nitropyrazol-1-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]acetamide
CID 33268337
N-[2-(4-nitrophenyl)ethyl]-2-phenoxyacetamide
CID 19166772
N-tert-butyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetamide
CID 18095809
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
3-methyl-N-(3-methylbut-2-enyl)-5-nitroimidazol-4-amine
CID 103525339
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316
2-phenoxy-N-[2-(3,4,5-trimethylpyrazol-1-yl)ethyl]acetamide
CID 110716769
2-(4-bromophenoxy)-N-[2-(2-nitroanilino)ethyl]acetamide
CID 9278380
N-(2-acetamidoethyl)-2-(4-nitrophenoxy)acetamide
CID 41161661

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide?
The IUPAC name of N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide (CID 36790213) is N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide.
What is the SMILES notation for N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide?
The canonical SMILES for N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide is Cn1cnc([N+](=O)[O-])c1NCCNC(=O)COc1ccccc1.
What is the InChIKey of N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide?
The InChIKey is YCNJESZXDSIDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-18-10-17-14(19(21)22)13(18)16-8-7-15-12(20)9-23-11-5-3-2-4-6-11/h2-6,10,16H,7-9H2,1H3,(H,15,20).
What are the key properties of N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide?
N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide has a molecular weight of 319.32 g/mol, XLogP of 0.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methyl-5-nitroimidazol-4-yl)amino]ethyl]-2-phenoxyacetamide is sourced from PubChem (CID 36790213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).