3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate

C19H20N2O5 — CID 1118991

IUPAC3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5/c1-13(2)11-12-26-19(23)15-3-7-16(8-4-15)20-18(22)14-5-9-17(10-6-14)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyOYITVKUNBBIHOF-UHFFFAOYSA-N
MW356.38 g/mol
LogP4.05
Rot. Bonds7

About 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate

3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate (PubChem CID 1118991) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate.

Molecular Properties

Compound Name3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
PubChem CID1118991
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Name3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate
SMILESCC(C)CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H20N2O5/c1-13(2)11-12-26-19(23)15-3-7-16(8-4-15)20-18(22)14-5-9-17(10-6-14)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22)
InChIKeyOYITVKUNBBIHOF-UHFFFAOYSA-N
XLogP4.05
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 ≤ 54.05
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

ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
2-methoxyethyl 4-[(3,5-dinitrobenzoyl)amino]benzoate
CID 19169304
propan-2-yl 4-[[2-(4-nitrobenzoyl)oxyacetyl]amino]benzoate
CID 7859404
[2-(4-benzamidophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 5209942
3-methylbutyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170770
3-methylbutyl 4-[(2-methylbenzoyl)amino]benzoate
CID 19165435
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235
3-methylbutyl 4-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 19169490
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
4-(aminomethyl)-N-(4-nitrophenyl)benzamide
CID 43426870
3-methylbutyl 3-nitrobenzoate
CID 14027693

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate?
The IUPAC name of 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate (CID 1118991) is 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate.
What is the SMILES notation for 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate?
The canonical SMILES for 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate is CC(C)CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate?
The InChIKey is OYITVKUNBBIHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-13(2)11-12-26-19(23)15-3-7-16(8-4-15)20-18(22)14-5-9-17(10-6-14)21(24)25/h3-10,13H,11-12H2,1-2H3,(H,20,22).
What are the key properties of 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate?
3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate has a molecular weight of 356.38 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-[(4-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 1118991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).