butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate

C19H20N2O5 — CID 3284136

IUPACbutyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5/c1-3-4-11-26-19(23)14-7-9-16(10-8-14)20-18(22)15-6-5-13(2)17(12-15)21(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyAZJOPZDXFYTHCC-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.11
Rot. Bonds7

About butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate

butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 3284136) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID3284136
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namebutyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20N2O5/c1-3-4-11-26-19(23)14-7-9-16(10-8-14)20-18(22)15-6-5-13(2)17(12-15)21(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,22)
InChIKeyAZJOPZDXFYTHCC-UHFFFAOYSA-N
XLogP4.11
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 1184408
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
butyl 4-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
CID 22778648
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
butyl 4-[(3,4-diethoxybenzoyl)amino]benzoate
CID 100534622
butyl 4-[(4-iodobenzoyl)amino]benzoate
CID 2164958
N-(3-ethylphenyl)-4-methyl-3-nitrobenzamide
CID 844839

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate (CID 3284136) is butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is AZJOPZDXFYTHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-4-11-26-19(23)14-7-9-16(10-8-14)20-18(22)15-6-5-13(2)17(12-15)21(24)25/h5-10,12H,3-4,11H2,1-2H3,(H,20,22).
What are the key properties of butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 3284136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).