cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate

C20H31NO4 — CID 67767054

IUPACcyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
SMILESO=C(Cc1ccc(OCCCNCCCO)cc1)OC1CCCCC1
InChIInChI=1S/C20H31NO4/c22-14-4-12-21-13-5-15-24-18-10-8-17(9-11-18)16-20(23)25-19-6-2-1-3-7-19/h8-11,19,21-22H,1-7,12-16H2
InChIKeyUEXWVAIOEAMWLT-UHFFFAOYSA-N
MW349.47 g/mol
LogP2.85
Rot. Bonds11

About cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate

cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate (PubChem CID 67767054) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
PubChem CID67767054
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Namecyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate
SMILESO=C(Cc1ccc(OCCCNCCCO)cc1)OC1CCCCC1
InChIInChI=1S/C20H31NO4/c22-14-4-12-21-13-5-15-24-18-10-8-17(9-11-18)16-20(23)25-19-6-2-1-3-7-19/h8-11,19,21-22H,1-7,12-16H2
InChIKeyUEXWVAIOEAMWLT-UHFFFAOYSA-N
XLogP2.85
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The IUPAC name of cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate (CID 67767054) is cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate.
What is the SMILES notation for cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The canonical SMILES for cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate is O=C(Cc1ccc(OCCCNCCCO)cc1)OC1CCCCC1.
What is the InChIKey of cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
The InChIKey is UEXWVAIOEAMWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4/c22-14-4-12-21-13-5-15-24-18-10-8-17(9-11-18)16-20(23)25-19-6-2-1-3-7-19/h8-11,19,21-22H,1-7,12-16H2.
What are the key properties of cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate?
cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate has a molecular weight of 349.47 g/mol, XLogP of 2.85, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]acetate is sourced from PubChem (CID 67767054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).