2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid

C20H22N2O4 — CID 120550329

IUPAC2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2cnc3c(c2)CCCC3)cc(C)c1OCC(=O)O
InChIInChI=1S/C20H22N2O4/c1-12-7-15(8-13(2)19(12)26-11-18(23)24)20(25)22-16-9-14-5-3-4-6-17(14)21-10-16/h7-10H,3-6,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMPBVSNFAZOGGEX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.29
Rot. Bonds5

About 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid

2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid (PubChem CID 120550329) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid
PubChem CID120550329
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid
SMILESCc1cc(C(=O)Nc2cnc3c(c2)CCCC3)cc(C)c1OCC(=O)O
InChIInChI=1S/C20H22N2O4/c1-12-7-15(8-13(2)19(12)26-11-18(23)24)20(25)22-16-9-14-5-3-4-6-17(14)21-10-16/h7-10H,3-6,11H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyMPBVSNFAZOGGEX-UHFFFAOYSA-N
XLogP3.29
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid?
The IUPAC name of 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid (CID 120550329) is 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid?
The canonical SMILES for 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid is Cc1cc(C(=O)Nc2cnc3c(c2)CCCC3)cc(C)c1OCC(=O)O.
What is the InChIKey of 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid?
The InChIKey is MPBVSNFAZOGGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-12-7-15(8-13(2)19(12)26-11-18(23)24)20(25)22-16-9-14-5-3-4-6-17(14)21-10-16/h7-10H,3-6,11H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid?
2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid has a molecular weight of 354.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-(5,6,7,8-tetrahydroquinolin-3-ylcarbamoyl)phenoxy]acetic acid is sourced from PubChem (CID 120550329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).