(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate

C20H28N2O5 — CID 2827365

IUPAC(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)14-4-10-17(11-5-14)27-19(24)13-12-18(23)21-15-6-8-16(9-7-15)22(25)26/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,23)
InChIKeyIWCHXGFIGVYVPC-UHFFFAOYSA-N
MW376.45 g/mol
LogP4.46
Rot. Bonds6

About (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate

(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate (PubChem CID 2827365) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate
PubChem CID2827365
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Name(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C20H28N2O5/c1-20(2,3)14-4-10-17(11-5-14)27-19(24)13-12-18(23)21-15-6-8-16(9-7-15)22(25)26/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,23)
InChIKeyIWCHXGFIGVYVPC-UHFFFAOYSA-N
XLogP4.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[4-(4-tert-butylcyclohexyl)oxy-4-oxobutanoyl]amino]benzoate
CID 7226930
(4-tert-butylcyclohexyl) 4-(4-methoxyanilino)-4-oxobutanoate
CID 3908689
N-(4-nitrophenyl)tridecanamide
CID 86103066
N-(4-nitrophenyl)hexadecanamide
CID 14087849
tert-butyl 4-[2-[(4-nitrophenyl)carbamoyl]hydrazinyl]-4-oxobutanoate
CID 122528339
phenacyl 4-(4-nitroanilino)-4-oxobutanoate
CID 3818184
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-nitroanilino)-4-oxobutanoate
CID 7182360
2-cyclohexyl-N-(4-nitrophenyl)acetamide
CID 2911775
2-nitro-N-(4-nitrophenyl)acetamide
CID 19743312
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitroanilino)-4-oxobutanoate
CID 2839550
(4-nitrophenyl)methyl 4-(4-methoxyanilino)-4-oxobutanoate
CID 1310146

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate (CID 2827365) is (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate is CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate?
The InChIKey is IWCHXGFIGVYVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-20(2,3)14-4-10-17(11-5-14)27-19(24)13-12-18(23)21-15-6-8-16(9-7-15)22(25)26/h6-9,14,17H,4-5,10-13H2,1-3H3,(H,21,23).
What are the key properties of (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate?
(4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate has a molecular weight of 376.45 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-(4-nitroanilino)-4-oxobutanoate is sourced from PubChem (CID 2827365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).