N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide

C25H26N2O4 — CID 19165497

IUPACN-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H26N2O4/c1-18(2)23-13-12-19(3)14-24(23)31-17-25(28)26(16-20-8-5-4-6-9-20)21-10-7-11-22(15-21)27(29)30/h4-15,18H,16-17H2,1-3H3
InChIKeyCATQDCLJGIXVDQ-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.64
Rot. Bonds8

About N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide

N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide (PubChem CID 19165497) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide
PubChem CID19165497
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC NameN-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide
SMILESCc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C25H26N2O4/c1-18(2)23-13-12-19(3)14-24(23)31-17-25(28)26(16-20-8-5-4-6-9-20)21-10-7-11-22(15-21)27(29)30/h4-15,18H,16-17H2,1-3H3
InChIKeyCATQDCLJGIXVDQ-UHFFFAOYSA-N
XLogP5.64
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
N-methyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 86907722
[2-(3-nitroanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924638
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
N-benzyl-2-(3-methylphenoxy)-N-phenylacetamide
CID 112977258
N-benzyl-2-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)acetamide
CID 1177159
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-2-(2-nitrophenoxy)acetohydrazide
CID 4931287
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 41198475
2-[methyl-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-N-phenylacetamide
CID 55637611
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
N,N-bis(furan-2-ylmethyl)-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 112767079
N-methyl-N-[(5-methylfuran-2-yl)methyl]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 112790561

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide?
The IUPAC name of N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide (CID 19165497) is N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide?
The canonical SMILES for N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide is Cc1ccc(C(C)C)c(OCC(=O)N(Cc2ccccc2)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide?
The InChIKey is CATQDCLJGIXVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-18(2)23-13-12-19(3)14-24(23)31-17-25(28)26(16-20-8-5-4-6-9-20)21-10-7-11-22(15-21)27(29)30/h4-15,18H,16-17H2,1-3H3.
What are the key properties of N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide?
N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide has a molecular weight of 418.49 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(5-methyl-2-propan-2-ylphenoxy)-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 19165497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).