2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid

C27H30N2O3 — CID 25192488

IUPAC2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(=O)O
InChIInChI=1S/C27H30N2O3/c1-4-17-10-8-11-18(5-2)25(17)23-16-24(32-3)26-21(14-9-15-22(26)29-23)28-20-13-7-6-12-19(20)27(30)31/h6-8,10-13,16,21,28H,4-5,9,14-15H2,1-3H3,(H,30,31)
InChIKeyVXYOHQKMVSYNID-UHFFFAOYSA-N
MW430.55 g/mol
LogP6.07
Rot. Bonds7

About 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid

2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid (PubChem CID 25192488) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid
PubChem CID25192488
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid
SMILESCCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(=O)O
InChIInChI=1S/C27H30N2O3/c1-4-17-10-8-11-18(5-2)25(17)23-16-24(32-3)26-21(14-9-15-22(26)29-23)28-20-13-7-6-12-19(20)27(30)31/h6-8,10-13,16,21,28H,4-5,9,14-15H2,1-3H3,(H,30,31)
InChIKeyVXYOHQKMVSYNID-UHFFFAOYSA-N
XLogP6.07
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid (CID 25192488) is 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid is CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid?
The InChIKey is VXYOHQKMVSYNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-17-10-8-11-18(5-2)25(17)23-16-24(32-3)26-21(14-9-15-22(26)29-23)28-20-13-7-6-12-19(20)27(30)31/h6-8,10-13,16,21,28H,4-5,9,14-15H2,1-3H3,(H,30,31).
What are the key properties of 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid?
2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid has a molecular weight of 430.55 g/mol, XLogP of 6.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,6-diethylphenyl)-4-methoxy-5,6,7,8-tetrahydroquinolin-5-yl]amino]benzoic acid is sourced from PubChem (CID 25192488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).