4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide

C22H28N2O4 — CID 2072091

IUPAC4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H28N2O4/c1-5-22(3,4)17-9-12-19(13-10-17)28-14-6-7-21(25)23-18-11-8-16(2)20(15-18)24(26)27/h8-13,15H,5-7,14H2,1-4H3,(H,23,25)
InChIKeyDZPAPZLGANMJEF-UHFFFAOYSA-N
MW384.48 g/mol
LogP5.39
Rot. Bonds9

About 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide

4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide (PubChem CID 2072091) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide.

Molecular Properties

Compound Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
PubChem CID2072091
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide
SMILESCCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C22H28N2O4/c1-5-22(3,4)17-9-12-19(13-10-17)28-14-6-7-21(25)23-18-11-8-16(2)20(15-18)24(26)27/h8-13,15H,5-7,14H2,1-4H3,(H,23,25)
InChIKeyDZPAPZLGANMJEF-UHFFFAOYSA-N
XLogP5.39
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(2-methyl-4-nitrophenyl)butanamide
CID 19237087
4-chloro-N-(4-methyl-3-nitrophenyl)butanamide
CID 4067573
4-(2-bromo-4-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19202501
butyl 4-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]benzoate
CID 19237060
N-(4-methyl-3-nitrophenyl)-2-(4-nitrophenoxy)acetamide
CID 2632419
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
N-(4-chloro-3-nitrophenyl)-4-(4-propylphenoxy)butanamide
CID 19191422
3-(3-bromophenoxy)-N-(4-methyl-3-nitrophenyl)propanamide
CID 26576342
N-(4-butoxyphenyl)-4-(4-tert-butylphenoxy)butanamide
CID 19173570
N-(4-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112604937
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide?
The IUPAC name of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide (CID 2072091) is 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide.
What is the SMILES notation for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide?
The canonical SMILES for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide is CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide?
The InChIKey is DZPAPZLGANMJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-22(3,4)17-9-12-19(13-10-17)28-14-6-7-21(25)23-18-11-8-16(2)20(15-18)24(26)27/h8-13,15H,5-7,14H2,1-4H3,(H,23,25).
What are the key properties of 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide?
4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide has a molecular weight of 384.48 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylbutan-2-yl)phenoxy]-N-(4-methyl-3-nitrophenyl)butanamide is sourced from PubChem (CID 2072091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).