N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

C20H21N3O6 — CID 60606022

IUPACN-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccc(C(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1
InChIInChI=1S/C20H21N3O6/c1-12(2)19(13-4-7-15(28-3)8-5-13)21-18(24)11-22-16-9-6-14(23(26)27)10-17(16)29-20(22)25/h4-10,12,19H,11H2,1-3H3,(H,21,24)
InChIKeyWBTMDRUQMLCFCF-UHFFFAOYSA-N
MW399.40 g/mol
LogP3.02
Rot. Bonds7

About N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide

N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (PubChem CID 60606022) has the molecular formula C20H21N3O6 and a molecular weight of 399.40 g/mol. Its IUPAC name is N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
PubChem CID60606022
Molecular FormulaC20H21N3O6
Molecular Weight399.40 g/mol
Exact Mass399.14
IUPAC NameN-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
SMILESCOc1ccc(C(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1
InChIInChI=1S/C20H21N3O6/c1-12(2)19(13-4-7-15(28-3)8-5-13)21-18(24)11-22-16-9-6-14(23(26)27)10-17(16)29-20(22)25/h4-10,12,19H,11H2,1-3H3,(H,21,24)
InChIKeyWBTMDRUQMLCFCF-UHFFFAOYSA-N
XLogP3.02
TPSA116.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
N-(4-methoxyphenyl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 9402501
6-(4-methoxybenzoyl)-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 10071443
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
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 27771823
N-methyl-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 9476324
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 46665832
(2S)-3-methyl-2-[4-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)butanoylamino]butanoic acid
CID 119360021

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide (CID 60606022) is N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is COc1ccc(C(NC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C(C)C)cc1.
What is the InChIKey of N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is WBTMDRUQMLCFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O6/c1-12(2)19(13-4-7-15(28-3)8-5-13)21-18(24)11-22-16-9-6-14(23(26)27)10-17(16)29-20(22)25/h4-10,12,19H,11H2,1-3H3,(H,21,24).
What are the key properties of N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide?
N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 399.40 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-methoxyphenyl)-2-methylpropyl]-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 60606022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).