3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid

C24H31NO4 — CID 67115056

IUPAC3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid
SMILESCOc1ccc(CCOCCC(=O)O)cc1C1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C24H31NO4/c1-25-14-12-24(13-15-25,20-6-4-3-5-7-20)21-18-19(8-9-22(21)28-2)10-16-29-17-11-23(26)27/h3-9,18H,10-17H2,1-2H3,(H,26,27)
InChIKeyINUYUTRZICPJMM-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.74
Rot. Bonds9

About 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid

3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid (PubChem CID 67115056) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid
PubChem CID67115056
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid
SMILESCOc1ccc(CCOCCC(=O)O)cc1C1(c2ccccc2)CCN(C)CC1
InChIInChI=1S/C24H31NO4/c1-25-14-12-24(13-15-25,20-6-4-3-5-7-20)21-18-19(8-9-22(21)28-2)10-16-29-17-11-23(26)27/h3-9,18H,10-17H2,1-2H3,(H,26,27)
InChIKeyINUYUTRZICPJMM-UHFFFAOYSA-N
XLogP3.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-phenylmethoxy-3-(4-phenylpiperidin-4-yl)phenyl]propoxy]propanoic acid;hydrochloride
CID 67114927
3-(3,4-dimethoxyphenyl)-N-[(1-methyl-4-phenylpiperidin-4-yl)methyl]propanamide
CID 122194375
3-[2-[2-(1-ethyl-4-phenylpiperidin-4-yl)-3-hydroxyphenyl]ethoxy]propanoic acid
CID 123643723
3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-N-(2-methylpropyl)propanamide
CID 51356781
N-butyl-3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 51356779
3-[2-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]-N-[2-[2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethylamino]ethyl]-N-(3,3,3-trifluoropropyl)propanamide
CID 51357054
4-[2-hydroxy-5-(2-hydroxyethyl)phenyl]-4-phenylpiperidine-1-carboxylic acid
CID 154352659
N-[3-[4-hydroxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]propyl]thiophene-2-carboxamide
CID 123717604
4-[3-methoxy-4-(1-methylpiperidin-4-yl)oxyphenyl]butanoic acid
CID 117492355
3-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid
CID 20990596
3-[3-(3-methoxyphenyl)-1-methylpyrrolidin-3-yl]propanoic acid
CID 71401256
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]propanoic acid
CID 117417024

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid (CID 67115056) is 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid is COc1ccc(CCOCCC(=O)O)cc1C1(c2ccccc2)CCN(C)CC1.
What is the InChIKey of 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid?
The InChIKey is INUYUTRZICPJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-25-14-12-24(13-15-25,20-6-4-3-5-7-20)21-18-19(8-9-22(21)28-2)10-16-29-17-11-23(26)27/h3-9,18H,10-17H2,1-2H3,(H,26,27).
What are the key properties of 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid?
3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid has a molecular weight of 397.52 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-methoxy-3-(1-methyl-4-phenylpiperidin-4-yl)phenyl]ethoxy]propanoic acid is sourced from PubChem (CID 67115056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).