N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide

C17H15N3O4 — CID 8564308

IUPACN-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
SMILESCc1ccc(OCC(=O)N(CC#N)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4/c1-13-7-8-16(15(11-13)20(22)23)24-12-17(21)19(10-9-18)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3
InChIKeyNPUVWOGPSGMBJO-UHFFFAOYSA-N
MW325.32 g/mol
LogP2.84
Rot. Bonds6

About N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide

N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide (PubChem CID 8564308) has the molecular formula C17H15N3O4 and a molecular weight of 325.32 g/mol. Its IUPAC name is N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
PubChem CID8564308
Molecular FormulaC17H15N3O4
Molecular Weight325.32 g/mol
Exact Mass325.11
IUPAC NameN-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
SMILESCc1ccc(OCC(=O)N(CC#N)c2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O4/c1-13-7-8-16(15(11-13)20(22)23)24-12-17(21)19(10-9-18)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3
InChIKeyNPUVWOGPSGMBJO-UHFFFAOYSA-N
XLogP2.84
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.32
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
CID 38925953
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-methyl-4-nitrobenzoate
CID 8628170
N-methyl-2-(4-methyl-2-nitrophenoxy)-N-[(1S)-1-phenylethyl]acetamide
CID 8564408
2-(4-methyl-2-nitrophenoxy)acetamide
CID 8538614
2-(2-nitrophenoxy)-N-phenyl-N-prop-2-enylacetamide
CID 78812401
N-(cyanomethyl)-2-(2-formylphenoxy)-N-phenylacetamide
CID 30834008
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 55308525
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8535655
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
1-(2-bromophenyl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 60657012
N-(cyanomethyl)-2-(1-formylnaphthalen-2-yl)oxy-N-phenylacetamide
CID 38899195
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8654143

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide?
The IUPAC name of N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide (CID 8564308) is N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide.
What is the SMILES notation for N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide?
The canonical SMILES for N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide is Cc1ccc(OCC(=O)N(CC#N)c2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide?
The InChIKey is NPUVWOGPSGMBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4/c1-13-7-8-16(15(11-13)20(22)23)24-12-17(21)19(10-9-18)14-5-3-2-4-6-14/h2-8,11H,10,12H2,1H3.
What are the key properties of N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide?
N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide has a molecular weight of 325.32 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide is sourced from PubChem (CID 8564308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).