ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate

C18H25NO3 — CID 2836833

IUPACethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1
InChIInChI=1S/C18H25NO3/c1-3-22-18(21)16(14-9-5-4-6-10-14)17(20)19-15-11-7-8-13(2)12-15/h7-8,11-12,14,16H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyVJGOQIQXPLGGDD-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.69
Rot. Bonds5

About ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate

ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate (PubChem CID 2836833) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate
PubChem CID2836833
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nameethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate
SMILESCCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1
InChIInChI=1S/C18H25NO3/c1-3-22-18(21)16(14-9-5-4-6-10-14)17(20)19-15-11-7-8-13(2)12-15/h7-8,11-12,14,16H,3-6,9-10H2,1-2H3,(H,19,20)
InChIKeyVJGOQIQXPLGGDD-UHFFFAOYSA-N
XLogP3.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate?
The IUPAC name of ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate (CID 2836833) is ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate.
What is the SMILES notation for ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate?
The canonical SMILES for ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate is CCOC(=O)C(C(=O)Nc1cccc(C)c1)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate?
The InChIKey is VJGOQIQXPLGGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-22-18(21)16(14-9-5-4-6-10-14)17(20)19-15-11-7-8-13(2)12-15/h7-8,11-12,14,16H,3-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate?
ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate has a molecular weight of 303.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-3-(3-methylanilino)-3-oxopropanoate is sourced from PubChem (CID 2836833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).