ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate

C20H29NO3 — CID 146168912

IUPACethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)(NC(C)=O)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-24-19(23)20(21-16(2)22,18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,18H,3,5,8-9,12-15H2,1-2H3,(H,21,22)
InChIKeyUOLBVKYPSRFQBP-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.64
Rot. Bonds7

About ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate

ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate (PubChem CID 146168912) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate
PubChem CID146168912
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate
SMILESCCOC(=O)C(CCc1ccccc1)(NC(C)=O)C1CCCCC1
InChIInChI=1S/C20H29NO3/c1-3-24-19(23)20(21-16(2)22,18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,18H,3,5,8-9,12-15H2,1-2H3,(H,21,22)
InChIKeyUOLBVKYPSRFQBP-UHFFFAOYSA-N
XLogP3.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate?
The IUPAC name of ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate (CID 146168912) is ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate?
The canonical SMILES for ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate is CCOC(=O)C(CCc1ccccc1)(NC(C)=O)C1CCCCC1.
What is the InChIKey of ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate?
The InChIKey is UOLBVKYPSRFQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-3-24-19(23)20(21-16(2)22,18-12-8-5-9-13-18)15-14-17-10-6-4-7-11-17/h4,6-7,10-11,18H,3,5,8-9,12-15H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate?
ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate has a molecular weight of 331.46 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-2-cyclohexyl-4-phenylbutanoate is sourced from PubChem (CID 146168912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).