N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide

C17H16N4O4 — CID 26505664

IUPACN-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H16N4O4/c1-25-16-7-6-14(21(23)24)10-15(16)19-11-17(22)20-13-4-2-12(3-5-13)8-9-18/h2-7,10,19H,8,11H2,1H3,(H,20,22)
InChIKeyPZGZFLUGZDWDBE-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.72
Rot. Bonds7

About N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide

N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide (PubChem CID 26505664) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide
PubChem CID26505664
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(CC#N)cc1
InChIInChI=1S/C17H16N4O4/c1-25-16-7-6-14(21(23)24)10-15(16)19-11-17(22)20-13-4-2-12(3-5-13)8-9-18/h2-7,10,19H,8,11H2,1H3,(H,20,22)
InChIKeyPZGZFLUGZDWDBE-UHFFFAOYSA-N
XLogP2.72
TPSA117.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
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

N-(3,5-dichlorophenyl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 9079831
2-(2-methoxy-5-nitroanilino)-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]acetamide
CID 26505669
2-(4-bromoanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 7535590
2-(4-fluoroanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9098658
N-[(4-fluorophenyl)methyl]-2-(2-methoxy-5-nitroanilino)acetamide
CID 33173731
2-(2-methoxy-5-nitroanilino)-N-(2-methyl-3-nitrophenyl)acetamide
CID 26415999
N-(2-methoxyphenyl)-4-[[2-(2-methyl-5-nitroanilino)acetyl]amino]benzamide
CID 18266904
2-(2,4-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9081065
2-(2,3-dimethylanilino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9080810
N-(2-chloro-4-fluorophenyl)-2-(2-methoxy-5-nitroanilino)acetamide
CID 9079826
4-(butanoylamino)-N-(2-methoxy-5-nitrophenyl)benzamide
CID 2162625
2-(2-methoxy-5-nitroanilino)-N-(2-phenylethyl)acetamide
CID 33173643

Frequently Asked Questions

What is the IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide?
The IUPAC name of N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide (CID 26505664) is N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide.
What is the SMILES notation for N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide?
The canonical SMILES for N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide is COc1ccc([N+](=O)[O-])cc1NCC(=O)Nc1ccc(CC#N)cc1.
What is the InChIKey of N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide?
The InChIKey is PZGZFLUGZDWDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-16-7-6-14(21(23)24)10-15(16)19-11-17(22)20-13-4-2-12(3-5-13)8-9-18/h2-7,10,19H,8,11H2,1H3,(H,20,22).
What are the key properties of N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide?
N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide has a molecular weight of 340.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyanomethyl)phenyl]-2-(2-methoxy-5-nitroanilino)acetamide is sourced from PubChem (CID 26505664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).