N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

C17H16N4O4 — CID 16963092

IUPACN-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-25-9-8-19-16-7-6-14(21(23)24)10-15(16)17(22)20-13-4-2-12(11-18)3-5-13/h2-7,10,19H,8-9H2,1H3,(H,20,22)
InChIKeyATDYESALPGSDES-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.78
Rot. Bonds7

About N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide

N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (PubChem CID 16963092) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
PubChem CID16963092
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC NameN-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
SMILESCOCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C17H16N4O4/c1-25-9-8-19-16-7-6-14(21(23)24)10-15(16)17(22)20-13-4-2-12(11-18)3-5-13/h2-7,10,19H,8-9H2,1H3,(H,20,22)
InChIKeyATDYESALPGSDES-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7501079
N-(3-chloro-4-methoxyphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963156
2-(2-methoxyethylamino)-5-nitrobenzamide
CID 2960673
[2-(3-cyanoanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603816
N-(2-fluoro-5-methylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963170
2-(2-methoxyethylamino)-N-(2-methylsulfanyl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963205
2-(2-methoxyethylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-nitrobenzamide
CID 16963101
[2-(4-acetylanilino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 7603827
N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide
CID 16963286
N-(4-methoxyphenyl)-2-(methylamino)-5-nitrobenzamide
CID 4296283
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-methoxyethylamino)-5-nitrobenzoate
CID 18209072
2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963330

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The IUPAC name of N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide (CID 16963092) is N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The canonical SMILES for N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is COCCNc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
The InChIKey is ATDYESALPGSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c1-25-9-8-19-16-7-6-14(21(23)24)10-15(16)17(22)20-13-4-2-12(11-18)3-5-13/h2-7,10,19H,8-9H2,1H3,(H,20,22).
What are the key properties of N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide?
N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide has a molecular weight of 340.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-(2-methoxyethylamino)-5-nitrobenzamide is sourced from PubChem (CID 16963092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).