2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid

C29H36N2O3 — CID 142756096

IUPAC2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
SMILESCc1ccc(-c2c(COc3c(C(=O)O)cc(C)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C29H36N2O3/c1-16(2)12-26-24(14-30)27(22-10-8-17(3)9-11-22)25(21(7)31-26)15-34-28-20(6)19(5)18(4)13-23(28)29(32)33/h8-11,13,16H,12,14-15,30H2,1-7H3,(H,32,33)
InChIKeyJKTSCQPRAMFZSD-UHFFFAOYSA-N
MW460.62 g/mol
LogP6.23
Rot. Bonds8

About 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid

2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid (PubChem CID 142756096) has the molecular formula C29H36N2O3 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
PubChem CID142756096
Molecular FormulaC29H36N2O3
Molecular Weight460.62 g/mol
Exact Mass460.27
IUPAC Name2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
SMILESCc1ccc(-c2c(COc3c(C(=O)O)cc(C)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C29H36N2O3/c1-16(2)12-26-24(14-30)27(22-10-8-17(3)9-11-22)25(21(7)31-26)15-34-28-20(6)19(5)18(4)13-23(28)29(32)33/h8-11,13,16H,12,14-15,30H2,1-7H3,(H,32,33)
InChIKeyJKTSCQPRAMFZSD-UHFFFAOYSA-N
XLogP6.23
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.62
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid with MolForge

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Related Compounds

3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
CID 142756071
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
CID 142756043
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzene-1,3-dicarboxylic acid
CID 69444528
3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]naphthalene-2-carboxamide;dihydrochloride
CID 69447891
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
CID 69447894
[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
CID 91328858
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188
4-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 69446450
3-methoxy-2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoic acid
CID 150924068
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
CID 69447127
3-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]-1,1-dimethylurea
CID 69446296

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?
The IUPAC name of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid (CID 142756096) is 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid.
What is the SMILES notation for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?
The canonical SMILES for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid is Cc1ccc(-c2c(COc3c(C(=O)O)cc(C)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?
The InChIKey is JKTSCQPRAMFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3/c1-16(2)12-26-24(14-30)27(22-10-8-17(3)9-11-22)25(21(7)31-26)15-34-28-20(6)19(5)18(4)13-23(28)29(32)33/h8-11,13,16H,12,14-15,30H2,1-7H3,(H,32,33).
What are the key properties of 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid?
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid has a molecular weight of 460.62 g/mol, XLogP of 6.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid is sourced from PubChem (CID 142756096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).