[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

C21H31NO4 — CID 24980259

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H31NO4/c1-21(2,3)16-9-11-18(12-10-16)25-14-13-20(24)26-15-19(23)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,23)
InChIKeyOWQSAQNPPULPIG-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.75
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate

[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (PubChem CID 24980259) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
PubChem CID24980259
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
SMILESCC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1
InChIInChI=1S/C21H31NO4/c1-21(2,3)16-9-11-18(12-10-16)25-14-13-20(24)26-15-19(23)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,23)
InChIKeyOWQSAQNPPULPIG-UHFFFAOYSA-N
XLogP3.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate (CID 24980259) is [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is CC(C)(C)c1ccc(OCCC(=O)OCC(=O)NC2CCCCC2)cc1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
The InChIKey is OWQSAQNPPULPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-21(2,3)16-9-11-18(12-10-16)25-14-13-20(24)26-15-19(23)22-17-7-5-4-6-8-17/h9-12,17H,4-8,13-15H2,1-3H3,(H,22,23).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate?
[2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate has a molecular weight of 361.48 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate is sourced from PubChem (CID 24980259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).