2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate

C19H20N2O5 — CID 1184408

IUPAC2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-12(2)11-26-19(23)14-6-8-16(9-7-14)20-18(22)15-5-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyPTXNEZFONVBLTA-UHFFFAOYSA-N
MW356.38 g/mol
LogP3.97
Rot. Bonds6

About 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate

2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate (PubChem CID 1184408) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
PubChem CID1184408
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O5/c1-12(2)11-26-19(23)14-6-8-16(9-7-14)20-18(22)15-5-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22)
InChIKeyPTXNEZFONVBLTA-UHFFFAOYSA-N
XLogP3.97
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

butyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate
CID 3284136
diethyl 5-[(4-methyl-3-nitrobenzoyl)amino]benzene-1,3-dicarboxylate
CID 26874274
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
ethyl 4-[(4-amino-3-nitrobenzoyl)amino]benzoate
CID 8885571
sodium 4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonate
CID 3019588
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
2-methylpropyl 4-[[2-(3-methyl-4-nitrophenoxy)acetyl]amino]benzoate
CID 1406833
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
propan-2-yl 4-[(4-methyl-3,5-dinitrobenzoyl)amino]benzoate
CID 19174873

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The IUPAC name of 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate (CID 1184408) is 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The canonical SMILES for 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate is Cc1ccc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
The InChIKey is PTXNEZFONVBLTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-12(2)11-26-19(23)14-6-8-16(9-7-14)20-18(22)15-5-4-13(3)17(10-15)21(24)25/h4-10,12H,11H2,1-3H3,(H,20,22).
What are the key properties of 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate?
2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4-methyl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 1184408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).