3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid

C23H31NO5 — CID 23121193

IUPAC3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESCOc1ccc(CCCOc2ccc(CCCNCCC(=O)O)cc2)cc1OC
InChIInChI=1S/C23H31NO5/c1-27-21-12-9-19(17-22(21)28-2)6-4-16-29-20-10-7-18(8-11-20)5-3-14-24-15-13-23(25)26/h7-12,17,24H,3-6,13-16H2,1-2H3,(H,25,26)
InChIKeyDVKXMKGKTIBGIP-UHFFFAOYSA-N
MW401.50 g/mol
LogP3.71
Rot. Bonds14

About 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid

3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid (PubChem CID 23121193) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid.

Molecular Properties

Compound Name3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
PubChem CID23121193
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC Name3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
SMILESCOc1ccc(CCCOc2ccc(CCCNCCC(=O)O)cc2)cc1OC
InChIInChI=1S/C23H31NO5/c1-27-21-12-9-19(17-22(21)28-2)6-4-16-29-20-10-7-18(8-11-20)5-3-14-24-15-13-23(25)26/h7-12,17,24H,3-6,13-16H2,1-2H3,(H,25,26)
InChIKeyDVKXMKGKTIBGIP-UHFFFAOYSA-N
XLogP3.71
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 53.71
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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Related Compounds

2,2,2-trifluoroacetic acid;3-[3-[4-[3-(3,4,5-trimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121316
3-[3-[4-[3-(4-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121328
3-[3-(4-hexoxyphenyl)propylamino]propanoic acid;hydrochloride
CID 23121390
3-[3-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]propylamino]propanoic acid
CID 23121054
3-[3-[4-[3-(2-chlorophenyl)propoxy]phenyl]propylamino]propanoic acid
CID 23121519
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-[3-[4-(3,3-diphenylpropoxy)phenyl]propylamino]propanoic acid
CID 23121607
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
N-[4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]ethoxy]phenyl]acetamide;hydrochloride
CID 117068489
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluorophenoxy)butanamide
CID 46532046
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?
The IUPAC name of 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid (CID 23121193) is 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid.
What is the SMILES notation for 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?
The canonical SMILES for 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid is COc1ccc(CCCOc2ccc(CCCNCCC(=O)O)cc2)cc1OC.
What is the InChIKey of 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?
The InChIKey is DVKXMKGKTIBGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO5/c1-27-21-12-9-19(17-22(21)28-2)6-4-16-29-20-10-7-18(8-11-20)5-3-14-24-15-13-23(25)26/h7-12,17,24H,3-6,13-16H2,1-2H3,(H,25,26).
What are the key properties of 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid?
3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid has a molecular weight of 401.50 g/mol, XLogP of 3.71, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[3-(3,4-dimethoxyphenyl)propoxy]phenyl]propylamino]propanoic acid is sourced from PubChem (CID 23121193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).