[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C21H30N2O4 — CID 5126643

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-14(24)22-17-9-11-18(12-10-17)23-19(25)13-27-20(26)15-5-7-16(8-6-15)21(2,3)4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyRDUDCLPKKYSUBX-UHFFFAOYSA-N
MW374.48 g/mol
LogP3.98
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 5126643) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID5126643
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C21H30N2O4/c1-14(24)22-17-9-11-18(12-10-17)23-19(25)13-27-20(26)15-5-7-16(8-6-15)21(2,3)4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,24)(H,23,25)
InChIKeyRDUDCLPKKYSUBX-UHFFFAOYSA-N
XLogP3.98
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4-Fluorophenyl)carbamoyl]methyl 3-cyclopentylpropanoate
CID 2338160
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] 2-cyclopentylacetate
CID 2343268
[2-(4-Carbamoylanilino)-2-oxoethyl] 3-cyclohexylpropanoate
CID 2416940
[2-(2-Fluoroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4230491
[2-Oxo-2-(4-propan-2-ylanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4348741
(2-Anilino-2-oxoethyl) 3-chloroadamantane-1-carboxylate
CID 4620225
(2-Anilino-2-oxoethyl) 9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 16304613
1-(4-Fluoroanilino)-1-oxopropan-2-yl cyclohexylacetate
CID 24979310
[2-(2-Methylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 1690080
[2-(4-Acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2375779
[2-Oxo-2-(2-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 2379220
[2-(3,5-Dimethylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 2432299

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 5126643) is [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is RDUDCLPKKYSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-14(24)22-17-9-11-18(12-10-17)23-19(25)13-27-20(26)15-5-7-16(8-6-15)21(2,3)4/h9-12,15-16H,5-8,13H2,1-4H3,(H,22,24)(H,23,25).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 5126643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).