4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide

C21H25N3O5 — CID 55798752

IUPAC4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2ccccc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-4-29-17-11-9-15(10-12-17)20(25)23-19(14(2)3)21(26)22-13-16-7-5-6-8-18(16)24(27)28/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUZEFEKDYPZMWAE-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.06
Rot. Bonds9

About 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide

4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 55798752) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
PubChem CID55798752
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccc(C(=O)NC(C(=O)NCc2ccccc2[N+](=O)[O-])C(C)C)cc1
InChIInChI=1S/C21H25N3O5/c1-4-29-17-11-9-15(10-12-17)20(25)23-19(14(2)3)21(26)22-13-16-7-5-6-8-18(16)24(27)28/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyUZEFEKDYPZMWAE-UHFFFAOYSA-N
XLogP3.06
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 2598147
N-[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 4799830
4-ethoxy-N'-[2-(2-nitrophenyl)acetyl]benzohydrazide
CID 7979562
4-ethoxy-N-[3-methyl-1-[2-(methylamino)ethylamino]-1-oxobutan-2-yl]benzamide
CID 119503972
4-ethoxy-N-[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2668522
4-ethoxy-N-[3-methyl-1-[3-(methylamino)propylamino]-1-oxobutan-2-yl]benzamide
CID 119433829
3-[[2-[(4-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 120525607
4-ethoxy-N-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 55705631
4-methoxy-N-[(2S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2713277
4-methoxy-N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4799536
N-[1-[[4-(dimethylsulfamoyl)phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-4-ethoxybenzamide
CID 55846667
4-ethoxy-N-[3-methyl-1-[2-[2-nitro-4-(trifluoromethyl)phenyl]hydrazinyl]-1-oxobutan-2-yl]benzamide
CID 55349547

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide (CID 55798752) is 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide is CCOc1ccc(C(=O)NC(C(=O)NCc2ccccc2[N+](=O)[O-])C(C)C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide?
The InChIKey is UZEFEKDYPZMWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-4-29-17-11-9-15(10-12-17)20(25)23-19(14(2)3)21(26)22-13-16-7-5-6-8-18(16)24(27)28/h5-12,14,19H,4,13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide?
4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 399.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-methyl-1-[(2-nitrophenyl)methylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55798752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).