N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C19H19N3O5 — CID 9404142

IUPACN-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H19N3O5/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-21-16-10-9-15(22(25)26)11-17(16)27-19(21)24/h5-11H,2-4,12H2,1H3,(H,20,23)
InChIKeyCVFQPPIJBJYEGR-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.48
Rot. Bonds7

About N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 9404142) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID9404142
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCCCCc1ccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C19H19N3O5/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-21-16-10-9-15(22(25)26)11-17(16)27-19(21)24/h5-11H,2-4,12H2,1H3,(H,20,23)
InChIKeyCVFQPPIJBJYEGR-UHFFFAOYSA-N
XLogP3.48
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
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

N-(4-bromophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9400129
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-pentylacetamide
CID 78794436
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78796793
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide
CID 55671461
N-(4-iodophenyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 29404497
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55382259
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-piperidin-1-ylacetamide
CID 9271920
N-[6-(4-fluorophenoxy)-3-pyridinyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55993523
N-(4-butylphenyl)-2-(2,4-dinitrophenyl)acetamide
CID 3515824
N-[5-chloro-2-(dimethylamino)phenyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78796795

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 9404142) is N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CCCCc1ccc(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is CVFQPPIJBJYEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-2-3-4-13-5-7-14(8-6-13)20-18(23)12-21-16-10-9-15(22(25)26)11-17(16)27-19(21)24/h5-11H,2-4,12H2,1H3,(H,20,23).
What are the key properties of N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 369.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 9404142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).