2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid

C26H28N2O4 — CID 59368598

IUPAC2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c29-26(30)19-32-23-13-11-21(12-14-23)27-18-20-6-4-10-25-24(20)9-5-15-28(25)16-17-31-22-7-2-1-3-8-22/h1-4,6-8,10-14,27H,5,9,15-19H2,(H,29,30)
InChIKeyDHMAMVCRBSWXSU-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.59
Rot. Bonds10

About 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid

2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid (PubChem CID 59368598) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
PubChem CID59368598
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1
InChIInChI=1S/C26H28N2O4/c29-26(30)19-32-23-13-11-21(12-14-23)27-18-20-6-4-10-25-24(20)9-5-15-28(25)16-17-31-22-7-2-1-3-8-22/h1-4,6-8,10-14,27H,5,9,15-19H2,(H,29,30)
InChIKeyDHMAMVCRBSWXSU-UHFFFAOYSA-N
XLogP4.59
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
CID 59369182
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59369216
3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoic acid
CID 59368969
ethyl 3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59368977
sodium 3-[4-[[1-[2-(4-chlorophenoxy)ethyl]-3,4-dihydro-2H-quinolin-5-yl]methylamino]-2-fluorophenyl]propanoate
CID 59368968
3-[2-methyl-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoic acid
CID 59368692
sodium 2,2-difluoro-3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methoxy]phenyl]propanoate
CID 59368895
N-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)ethoxy]phenyl]acetamide
CID 71912035
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
2-[[1-[2-(1,1-diphenylethylsulfinyl)ethyl]-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449006
2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449032

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid (CID 59368598) is 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid is O=C(O)COc1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1.
What is the InChIKey of 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid?
The InChIKey is DHMAMVCRBSWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c29-26(30)19-32-23-13-11-21(12-14-23)27-18-20-6-4-10-25-24(20)9-5-15-28(25)16-17-31-22-7-2-1-3-8-22/h1-4,6-8,10-14,27H,5,9,15-19H2,(H,29,30).
What are the key properties of 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid?
2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid has a molecular weight of 432.52 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid is sourced from PubChem (CID 59368598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).