N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide

C18H17N3O5 — CID 43055048

IUPACN-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O5/c1-12(13-6-4-3-5-7-13)19(2)17(22)11-20-15-10-14(21(24)25)8-9-16(15)26-18(20)23/h3-10,12H,11H2,1-2H3
InChIKeyUPWHHLOGMIAPBP-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.72
Rot. Bonds5

About N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide

N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide (PubChem CID 43055048) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound NameN-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
PubChem CID43055048
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC NameN-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
SMILESCC(c1ccccc1)N(C)C(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C18H17N3O5/c1-12(13-6-4-3-5-7-13)19(2)17(22)11-20-15-10-14(21(24)25)8-9-16(15)26-18(20)23/h3-10,12H,11H2,1-2H3
InChIKeyUPWHHLOGMIAPBP-UHFFFAOYSA-N
XLogP2.72
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
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

2-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[(1S)-1-phenylethyl]acetamide
CID 8986652
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 17439958
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
N-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
CID 8640746
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
N-[(2-chlorophenyl)methyl]-N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 78795070
N-methyl-4-(2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]butanamide
CID 32906627

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide?
The IUPAC name of N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide (CID 43055048) is N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide.
What is the SMILES notation for N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide?
The canonical SMILES for N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide is CC(c1ccccc1)N(C)C(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide?
The InChIKey is UPWHHLOGMIAPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-12(13-6-4-3-5-7-13)19(2)17(22)11-20-15-10-14(21(24)25)8-9-16(15)26-18(20)23/h3-10,12H,11H2,1-2H3.
What are the key properties of N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide?
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide has a molecular weight of 355.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 43055048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).