N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C22H25N3O5 — CID 42948686

IUPACN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)c1ccc(C(NC(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-13(2)15-5-7-16(8-6-15)21(14(3)4)23-20(26)12-24-18-11-17(25(28)29)9-10-19(18)30-22(24)27/h5-11,13-14,21H,12H2,1-4H3,(H,23,26)
InChIKeyRARFLYDLRNPNJO-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.14
Rot. Bonds7

About N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 42948686) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID42948686
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCC(C)c1ccc(C(NC(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C(C)C)cc1
InChIInChI=1S/C22H25N3O5/c1-13(2)15-5-7-16(8-6-15)21(14(3)4)23-20(26)12-24-18-11-17(25(28)29)9-10-19(18)30-22(24)27/h5-11,13-14,21H,12H2,1-4H3,(H,23,26)
InChIKeyRARFLYDLRNPNJO-UHFFFAOYSA-N
XLogP4.14
TPSA107.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.14
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-(2-methyl-1-phenylpropyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60607243
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 60606022
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 16563622
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353534
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87019557

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 42948686) is N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is CC(C)c1ccc(C(NC(=O)Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)C(C)C)cc1.
What is the InChIKey of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is RARFLYDLRNPNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-13(2)15-5-7-16(8-6-15)21(14(3)4)23-20(26)12-24-18-11-17(25(28)29)9-10-19(18)30-22(24)27/h5-11,13-14,21H,12H2,1-4H3,(H,23,26).
What are the key properties of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 411.46 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 42948686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).