5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide

C20H23N3O6 — CID 42122425

IUPAC5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O6/c1-5-29-18-10-15(16(23(26)27)11-17(18)28-4)20(25)22-14-8-6-13(7-9-14)21-19(24)12(2)3/h6-12H,5H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyOBTHBLIOEFQZPN-UHFFFAOYSA-N
MW401.42 g/mol
LogP3.85
Rot. Bonds8

About 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide

5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide (PubChem CID 42122425) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
PubChem CID42122425
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
SMILESCCOc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H23N3O6/c1-5-29-18-10-15(16(23(26)27)11-17(18)28-4)20(25)22-14-8-6-13(7-9-14)21-19(24)12(2)3/h6-12H,5H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyOBTHBLIOEFQZPN-UHFFFAOYSA-N
XLogP3.85
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.85
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

4-ethoxy-N-[4-[ethyl(propan-2-yl)amino]phenyl]-5-methoxy-2-nitrobenzamide
CID 25392093
4-ethoxy-5-methoxy-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9255470
N-(3,4-dichlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 26719659
N-[4-(2-amino-2-oxoethoxy)phenyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55566481
N-(3-acetamido-4-methylphenyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55746807
N-(4-acetamido-3-chlorophenyl)-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 41305442
N-[6-(dimethylamino)-3-pyridinyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 30295546
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
[1-(4-acetylanilino)-1-oxopropan-2-yl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404702
N-(4-bromophenyl)-4,5-dimethoxy-2-nitrobenzamide
CID 1350567
5-ethoxy-4-methoxy-N-(3-methylsulfonylphenyl)-2-nitrobenzamide
CID 26975903
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide?
The IUPAC name of 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide (CID 42122425) is 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide?
The canonical SMILES for 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide is CCOc1cc(C(=O)Nc2ccc(NC(=O)C(C)C)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide?
The InChIKey is OBTHBLIOEFQZPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-5-29-18-10-15(16(23(26)27)11-17(18)28-4)20(25)22-14-8-6-13(7-9-14)21-19(24)12(2)3/h6-12H,5H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide?
5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide has a molecular weight of 401.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 42122425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).