N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C19H19N3O5 — CID 60607243

IUPACN-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(2)18(13-6-4-3-5-7-13)20-17(23)11-21-15-9-8-14(22(25)26)10-16(15)27-19(21)24/h3-10,12,18H,11H2,1-2H3,(H,20,23)
InChIKeyOQSHDQIJIYPGEV-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.02
Rot. Bonds6

About N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 60607243) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID60607243
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC NameN-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-12(2)18(13-6-4-3-5-7-13)20-17(23)11-21-15-9-8-14(22(25)26)10-16(15)27-19(21)24/h3-10,12,18H,11H2,1-2H3,(H,20,23)
InChIKeyOQSHDQIJIYPGEV-UHFFFAOYSA-N
XLogP3.02
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.02
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-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60606022
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[phenyl(pyridin-2-yl)methyl]acetamide
CID 55368097
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
CID 51210606
N-(3-acetamidophenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55363066
N-[1-(2,4-dichlorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364629
N-[1-(2,4-difluorophenyl)ethyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364480
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylsulfanylpropyl)acetamide
CID 78795081
N-(2-methyl-1-phenylpropyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51213975
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 60607243) is N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is OQSHDQIJIYPGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-12(2)18(13-6-4-3-5-7-13)20-17(23)11-21-15-9-8-14(22(25)26)10-16(15)27-19(21)24/h3-10,12,18H,11H2,1-2H3,(H,20,23).
What are the key properties of N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 369.38 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 60607243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).