2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate

C25H33NO2 — CID 90470266

IUPAC2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate
SMILESO=C(OCCNCCCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2/c27-25(28-20-19-26-18-10-13-21-11-4-1-5-12-21)24(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-3,6-9,14-17,21,24,26H,1,4-5,10-13,18-20H2
InChIKeyQXNQOHZBSRGZPV-UHFFFAOYSA-N
MW379.54 g/mol
LogP5.31
Rot. Bonds10

About 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate

2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate (PubChem CID 90470266) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate.

Molecular Properties

Compound Name2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate
PubChem CID90470266
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate
SMILESO=C(OCCNCCCC1CCCCC1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO2/c27-25(28-20-19-26-18-10-13-21-11-4-1-5-12-21)24(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-3,6-9,14-17,21,24,26H,1,4-5,10-13,18-20H2
InChIKeyQXNQOHZBSRGZPV-UHFFFAOYSA-N
XLogP5.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate?
The IUPAC name of 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate (CID 90470266) is 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate.
What is the SMILES notation for 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate?
The canonical SMILES for 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate is O=C(OCCNCCCC1CCCCC1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate?
The InChIKey is QXNQOHZBSRGZPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO2/c27-25(28-20-19-26-18-10-13-21-11-4-1-5-12-21)24(22-14-6-2-7-15-22)23-16-8-3-9-17-23/h2-3,6-9,14-17,21,24,26H,1,4-5,10-13,18-20H2.
What are the key properties of 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate?
2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate has a molecular weight of 379.54 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyclohexylpropylamino)ethyl 2,2-diphenylacetate is sourced from PubChem (CID 90470266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).