methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate

C22H29NO4 — CID 13040907

IUPACmethyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNCCCc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-26-22(25)14-11-19-9-12-21(13-10-19)27-17-20(24)16-23-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20,23-24H,5,8,11,14-17H2,1H3
InChIKeyJUDBSYZJQOLZKA-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.75
Rot. Bonds12

About methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate

methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate (PubChem CID 13040907) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate
PubChem CID13040907
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Namemethyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(OCC(O)CNCCCc2ccccc2)cc1
InChIInChI=1S/C22H29NO4/c1-26-22(25)14-11-19-9-12-21(13-10-19)27-17-20(24)16-23-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20,23-24H,5,8,11,14-17H2,1H3
InChIKeyJUDBSYZJQOLZKA-UHFFFAOYSA-N
XLogP2.75
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.75
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 methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate (CID 13040907) is methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate is COC(=O)CCc1ccc(OCC(O)CNCCCc2ccccc2)cc1.
What is the InChIKey of methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate?
The InChIKey is JUDBSYZJQOLZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-26-22(25)14-11-19-9-12-21(13-10-19)27-17-20(24)16-23-15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20,23-24H,5,8,11,14-17H2,1H3.
What are the key properties of methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate?
methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate has a molecular weight of 371.48 g/mol, XLogP of 2.75, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-hydroxy-3-(3-phenylpropylamino)propoxy]phenyl]propanoate is sourced from PubChem (CID 13040907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).