(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate

C20H29NO3 — CID 792875

IUPAC(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H29NO3/c1-20(2,3)15-9-11-17(12-10-15)24-19(23)14-13-18(22)21-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,22)
InChIKeyDECAYRMSMUUPRB-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.55
Rot. Bonds5

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

(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate (PubChem CID 792875) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate
PubChem CID792875
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate
SMILESCC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1
InChIInChI=1S/C20H29NO3/c1-20(2,3)15-9-11-17(12-10-15)24-19(23)14-13-18(22)21-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,22)
InChIKeyDECAYRMSMUUPRB-UHFFFAOYSA-N
XLogP4.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Oxaspiro(4.5)decane-4-carboxamide, 2-oxo-N-phenyl-
CID 208038
Tetrahydro-2-furanylmethyl 6-(anilinocarbonyl)-3-cyclohexene-1-carboxylate
CID 2832666
Cyclohexyl carbamate derivative 3
CID 54670072
Ethyl 3-anilino-2-cyclohexyl-3-oxopropanoate
CID 2836847
4-Tert-butylcyclohexyl 4-[(2-methylphenyl)amino]-4-oxobutanoate
CID 690643
4-methylcyclohexyl 3-[N-(4-bromophenyl)carbamoyl]propanoate
CID 1270853
Butan-2-yl 6-[(4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 2915109
2,4-Dimethyl-6-(phenylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 3108155
prop-2-enyl 6-{N-[4-(acetylamino)phenyl]carbamoyl}cyclohex-3-enecarboxylate
CID 3146244
4-Phenyl-3-(phenylcarbamoyl)pentanoic acid
CID 21230650
6-[(3-Fluorophenyl)carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 4744738
4-Methylcyclohexyl 4-oxo-4-{[3-(trifluoromethyl)phenyl]amino}butanoate
CID 1504214

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate?
The IUPAC name of (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate (CID 792875) is (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate?
The canonical SMILES for (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate is CC(C)(C)C1CCC(OC(=O)CCC(=O)Nc2ccccc2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate?
The InChIKey is DECAYRMSMUUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-20(2,3)15-9-11-17(12-10-15)24-19(23)14-13-18(22)21-16-7-5-4-6-8-16/h4-8,15,17H,9-14H2,1-3H3,(H,21,22).
What are the key properties of (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate?
(4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate has a molecular weight of 331.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 4-anilino-4-oxobutanoate is sourced from PubChem (CID 792875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).