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

C33H34N2O3 — CID 59369182

IUPAC3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1
InChIInChI=1S/C33H34N2O3/c36-33(37)23-31(25-9-3-1-4-10-25)26-16-18-28(19-17-26)34-24-27-11-7-15-32-30(27)14-8-20-35(32)21-22-38-29-12-5-2-6-13-29/h1-7,9-13,15-19,31,34H,8,14,20-24H2,(H,36,37)
InChIKeyQJEDOACTHFDFMJ-UHFFFAOYSA-N
MW506.65 g/mol
LogP6.74
Rot. Bonds11

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

3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid (PubChem CID 59369182) has the molecular formula C33H34N2O3 and a molecular weight of 506.65 g/mol. Its IUPAC name is 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
PubChem CID59369182
Molecular FormulaC33H34N2O3
Molecular Weight506.65 g/mol
Exact Mass506.26
IUPAC Name3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid
SMILESO=C(O)CC(c1ccccc1)c1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1
InChIInChI=1S/C33H34N2O3/c36-33(37)23-31(25-9-3-1-4-10-25)26-16-18-28(19-17-26)34-24-27-11-7-15-32-30(27)14-8-20-35(32)21-22-38-29-12-5-2-6-13-29/h1-7,9-13,15-19,31,34H,8,14,20-24H2,(H,36,37)
InChIKeyQJEDOACTHFDFMJ-UHFFFAOYSA-N
XLogP6.74
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenoxy]acetic acid
CID 59368598
sodium 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoate
CID 59369216
3-[2-fluoro-4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]propanoic acid
CID 24808572
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
2-[[1-(2-benzhydrylsulfanylethyl)-3,4-dihydro-2H-quinolin-5-yl]oxy]acetic acid
CID 22449032
1-[2-(4-phenoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94711360
1-(2-phenoxyethyl)azepan-2-one
CID 10513813

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid (CID 59369182) is 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid is O=C(O)CC(c1ccccc1)c1ccc(NCc2cccc3c2CCCN3CCOc2ccccc2)cc1.
What is the InChIKey of 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid?
The InChIKey is QJEDOACTHFDFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O3/c36-33(37)23-31(25-9-3-1-4-10-25)26-16-18-28(19-17-26)34-24-27-11-7-15-32-30(27)14-8-20-35(32)21-22-38-29-12-5-2-6-13-29/h1-7,9-13,15-19,31,34H,8,14,20-24H2,(H,36,37).
What are the key properties of 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid?
3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid has a molecular weight of 506.65 g/mol, XLogP of 6.74, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-(2-phenoxyethyl)-3,4-dihydro-2H-quinolin-5-yl]methylamino]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 59369182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).