3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

C43H42N4O5 — CID 67549308

IUPAC3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1ccccc1
InChIInChI=1S/C23H24N2O3.C20H18N2O2/c1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27;1-13-7-6-10-17(20(23)24)19(13)22-16-11-14(2)18(21-12-16)15-8-4-3-5-9-15/h5-14,25H,1-4H3,(H,26,27);3-12,22H,1-2H3,(H,23,24)
InChIKeyHQMVGJFJHZYKAT-UHFFFAOYSA-N
MW694.83 g/mol
LogP10.40
Rot. Bonds10

About 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid

3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (PubChem CID 67549308) has the molecular formula C43H42N4O5 and a molecular weight of 694.83 g/mol. Its IUPAC name is 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
PubChem CID67549308
Molecular FormulaC43H42N4O5
Molecular Weight694.83 g/mol
Exact Mass694.32
IUPAC Name3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid
SMILESCc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1ccccc1
InChIInChI=1S/C23H24N2O3.C20H18N2O2/c1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27;1-13-7-6-10-17(20(23)24)19(13)22-16-11-14(2)18(21-12-16)15-8-4-3-5-9-15/h5-14,25H,1-4H3,(H,26,27);3-12,22H,1-2H3,(H,23,24)
InChIKeyHQMVGJFJHZYKAT-UHFFFAOYSA-N
XLogP10.40
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.83
LogP ≤ 510.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid (CID 67549308) is 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is Cc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1cccc(OC(C)C)c1.Cc1cc(Nc2c(C)cccc2C(=O)O)cnc1-c1ccccc1.
What is the InChIKey of 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
The InChIKey is HQMVGJFJHZYKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O3.C20H18N2O2/c1-14(2)28-19-9-6-8-17(12-19)21-16(4)11-18(13-24-21)25-22-15(3)7-5-10-20(22)23(26)27;1-13-7-6-10-17(20(23)24)19(13)22-16-11-14(2)18(21-12-16)15-8-4-3-5-9-15/h5-14,25H,1-4H3,(H,26,27);3-12,22H,1-2H3,(H,23,24).
What are the key properties of 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid?
3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid has a molecular weight of 694.83 g/mol, XLogP of 10.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-methyl-6-phenyl-3-pyridinyl)amino]benzoic acid;3-methyl-2-[[5-methyl-6-(3-propan-2-yloxyphenyl)-3-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 67549308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).