3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid

C29H34N2O5 — CID 67273061

IUPAC3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid
SMILESCCCOc1cc(-c2cccc(N(C)C(=O)NCCc3ccc(OC)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/C29H34N2O5/c1-4-18-36-27-20-24(11-10-22(27)12-15-28(32)33)23-6-5-7-25(19-23)31(2)29(34)30-17-16-21-8-13-26(35-3)14-9-21/h5-11,13-14,19-20H,4,12,15-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyGHTNXYILYKQPGQ-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.56
Rot. Bonds12

About 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid

3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid (PubChem CID 67273061) has the molecular formula C29H34N2O5 and a molecular weight of 490.60 g/mol. Its IUPAC name is 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid
PubChem CID67273061
Molecular FormulaC29H34N2O5
Molecular Weight490.60 g/mol
Exact Mass490.25
IUPAC Name3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid
SMILESCCCOc1cc(-c2cccc(N(C)C(=O)NCCc3ccc(OC)cc3)c2)ccc1CCC(=O)O
InChIInChI=1S/C29H34N2O5/c1-4-18-36-27-20-24(11-10-22(27)12-15-28(32)33)23-6-5-7-25(19-23)31(2)29(34)30-17-16-21-8-13-26(35-3)14-9-21/h5-11,13-14,19-20H,4,12,15-18H2,1-3H3,(H,30,34)(H,32,33)
InChIKeyGHTNXYILYKQPGQ-UHFFFAOYSA-N
XLogP5.56
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoic acid
CID 69114201
3-[3-methoxy-4-[3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 91334936
3-[methyl-[2-(3-propoxyphenyl)ethylcarbamoyl]amino]propanoic acid
CID 122007167
3-[4-[3-[2-(3-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-3-(4,4,4-trifluorobutoxy)phenyl]propanoate
CID 154062028
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-1-phenylurea
CID 108901911
1-methyl-1-(3-phenylphenyl)-3-propylurea
CID 141125806
3-[2-[2-(dimethylamino)ethoxy]-4-methoxyphenyl]propanoic acid
CID 20988529
2-ethoxy-3-[4-[3-[methyl(propylcarbamoyl)amino]phenyl]phenyl]propanoic acid
CID 67304943
methyl 3-[3-(3-chloropropoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoate
CID 67272211
methyl 3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]-3-(3-hydroxypropoxy)phenyl]propanoate
CID 67272094
3-[3-(cyclohexylmethoxy)-4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]propanoic acid
CID 11620421
3-[4-[3-[heptylcarbamoyl(methyl)amino]phenyl]phenyl]-2-phenoxypropanoic acid
CID 10254940

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid (CID 67273061) is 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid is CCCOc1cc(-c2cccc(N(C)C(=O)NCCc3ccc(OC)cc3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid?
The InChIKey is GHTNXYILYKQPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O5/c1-4-18-36-27-20-24(11-10-22(27)12-15-28(32)33)23-6-5-7-25(19-23)31(2)29(34)30-17-16-21-8-13-26(35-3)14-9-21/h5-11,13-14,19-20H,4,12,15-18H2,1-3H3,(H,30,34)(H,32,33).
What are the key properties of 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid?
3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid has a molecular weight of 490.60 g/mol, XLogP of 5.56, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-(4-methoxyphenyl)ethylcarbamoyl-methylamino]phenyl]-2-propoxyphenyl]propanoic acid is sourced from PubChem (CID 67273061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).