4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide

C19H19N3O5 — CID 51210606

IUPAC4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-13(14-6-3-2-4-7-14)20-18(23)8-5-11-21-16-10-9-15(22(25)26)12-17(16)27-19(21)24/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,23)
InChIKeyLQGKHOZAOZELDA-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.16
Rot. Bonds7

About 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide

4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide (PubChem CID 51210606) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide.

Molecular Properties

Compound Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
PubChem CID51210606
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide
SMILESCC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1
InChIInChI=1S/C19H19N3O5/c1-13(14-6-3-2-4-7-14)20-18(23)8-5-11-21-16-10-9-15(22(25)26)12-17(16)27-19(21)24/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,23)
InChIKeyLQGKHOZAOZELDA-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
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-(1-benzofuran-2-yl)ethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46828224
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021
N-[(2S)-1-aminopropan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 120505501
N-[(4-ethoxyphenyl)-phenylmethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55659144
N-(2-amino-2-phenylethyl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 119528086
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]butanamide
CID 46454084
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 86948678
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
N-(1-aminohexan-2-yl)-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119666015
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylpyrazol-3-yl)butanamide
CID 55537149
N-[3-(methylamino)propyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide;hydrochloride
CID 119430855

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide?
The IUPAC name of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide (CID 51210606) is 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide.
What is the SMILES notation for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide?
The canonical SMILES for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide is CC(NC(=O)CCCn1c(=O)oc2cc([N+](=O)[O-])ccc21)c1ccccc1.
What is the InChIKey of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide?
The InChIKey is LQGKHOZAOZELDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-13(14-6-3-2-4-7-14)20-18(23)8-5-11-21-16-10-9-15(22(25)26)12-17(16)27-19(21)24/h2-4,6-7,9-10,12-13H,5,8,11H2,1H3,(H,20,23).
What are the key properties of 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide?
4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide has a molecular weight of 369.38 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)butanamide is sourced from PubChem (CID 51210606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).