N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

C22H24N4O5 — CID 30154836

IUPACN-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H24N4O5/c1-4-16(3)25(13-20-23-22(24-31-20)17-8-6-5-7-9-17)21(27)14-30-18-10-11-19(26(28)29)15(2)12-18/h5-12,16H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyHJNMFFPNOREIKN-MRXNPFEDSA-N
MW424.46 g/mol
LogP4.16
Rot. Bonds9

About N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide

N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (PubChem CID 30154836) has the molecular formula C22H24N4O5 and a molecular weight of 424.46 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
PubChem CID30154836
Molecular FormulaC22H24N4O5
Molecular Weight424.46 g/mol
Exact Mass424.17
IUPAC NameN-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
SMILESCC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C22H24N4O5/c1-4-16(3)25(13-20-23-22(24-31-20)17-8-6-5-7-9-17)21(27)14-30-18-10-11-19(26(28)29)15(2)12-18/h5-12,16H,4,13-14H2,1-3H3/t16-/m1/s1
InChIKeyHJNMFFPNOREIKN-MRXNPFEDSA-N
XLogP4.16
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
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-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-phenylphenoxy)-N-propan-2-ylacetamide
CID 71663676
2-(4-iodophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 30155241
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
N-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(3-methyl-4-nitrophenoxy)-N-propylacetamide
CID 30155188
N-methyl-2-naphthalen-2-yloxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 8874641
2-(4-bromophenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 1257687
2-methylbutan-2-yl 4-[2-oxo-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylamino]ethoxy]benzoate
CID 123211476
4-methoxy-3-nitro-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2213713
2-(4-tert-butylphenoxy)-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylacetamide
CID 8874813
2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2984807
2-(3,4-dimethylphenoxy)-N-methyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8875001
2-(4-chloro-3-methylphenoxy)-N-methyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 8874860

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide (CID 30154836) is N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is CC[C@@H](C)N(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
The InChIKey is HJNMFFPNOREIKN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N4O5/c1-4-16(3)25(13-20-23-22(24-31-20)17-8-6-5-7-9-17)21(27)14-30-18-10-11-19(26(28)29)15(2)12-18/h5-12,16H,4,13-14H2,1-3H3/t16-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide?
N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide has a molecular weight of 424.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(3-methyl-4-nitrophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide is sourced from PubChem (CID 30154836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).