N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide

C19H19N3O5 — CID 1263266

IUPACN-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
SMILESCCOc1cc(C#N)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC
InChIInChI=1S/C19H19N3O5/c1-4-26-17-9-14(11-20)15(10-18(17)27-5-2)21-19(23)13-6-7-16(22(24)25)12(3)8-13/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeyIDCKPNYLJNNUMA-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.82
Rot. Bonds7

About N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide

N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide (PubChem CID 1263266) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
PubChem CID1263266
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide
SMILESCCOc1cc(C#N)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC
InChIInChI=1S/C19H19N3O5/c1-4-26-17-9-14(11-20)15(10-18(17)27-5-2)21-19(23)13-6-7-16(22(24)25)12(3)8-13/h6-10H,4-5H2,1-3H3,(H,21,23)
InChIKeyIDCKPNYLJNNUMA-UHFFFAOYSA-N
XLogP3.82
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.82
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

N-(4,5-diethoxy-2-nitrophenyl)-2,4-dimethylbenzamide
CID 86912988
N-[2-(3,4-diethoxyphenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 8781324
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
4-ethoxy-3-methoxy-N-(2-methyl-3-nitrophenyl)benzamide
CID 9394635
N-(4-cyano-1H-pyrazol-5-yl)-3-methyl-4-nitrobenzamide
CID 78913751
4-methyl-3-[(3-methyl-4-nitrobenzoyl)amino]benzoate
CID 7365047
3-ethoxy-4-methoxy-N-(4-methyl-3-nitrophenyl)benzamide
CID 26575664
N-(2-chloro-4-nitrophenyl)-3-methyl-4-nitrobenzamide
CID 4985989
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
N-(4-ethylphenyl)-3-methyl-4-nitrobenzamide
CID 4065155
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide (CID 1263266) is N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide is CCOc1cc(C#N)c(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1OCC.
What is the InChIKey of N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide?
The InChIKey is IDCKPNYLJNNUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-4-26-17-9-14(11-20)15(10-18(17)27-5-2)21-19(23)13-6-7-16(22(24)25)12(3)8-13/h6-10H,4-5H2,1-3H3,(H,21,23).
What are the key properties of N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide?
N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide has a molecular weight of 369.38 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-4,5-diethoxyphenyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 1263266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).