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

C28H34N2O3 — CID 142756043

IUPAC4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
SMILESCc1ccc(-c2c(COc3ccc(C(=O)O)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C28H34N2O3/c1-16(2)13-25-23(14-29)27(21-9-7-17(3)8-10-21)24(20(6)30-25)15-33-26-12-11-22(28(31)32)18(4)19(26)5/h7-12,16H,13-15,29H2,1-6H3,(H,31,32)
InChIKeyCZKPAGLCSZXWKT-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.92
Rot. Bonds8

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

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid (PubChem CID 142756043) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
PubChem CID142756043
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
SMILESCc1ccc(-c2c(COc3ccc(C(=O)O)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1
InChIInChI=1S/C28H34N2O3/c1-16(2)13-25-23(14-29)27(21-9-7-17(3)8-10-21)24(20(6)30-25)15-33-26-12-11-22(28(31)32)18(4)19(26)5/h7-12,16H,13-15,29H2,1-6H3,(H,31,32)
InChIKeyCZKPAGLCSZXWKT-UHFFFAOYSA-N
XLogP5.92
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic 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]benzene-1,3-dicarboxylic acid
CID 69444528
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096
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
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
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
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 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?
The IUPAC name of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid (CID 142756043) is 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid.
What is the SMILES notation for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?
The canonical SMILES for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid is Cc1ccc(-c2c(COc3ccc(C(=O)O)c(C)c3C)c(C)nc(CC(C)C)c2CN)cc1.
What is the InChIKey of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?
The InChIKey is CZKPAGLCSZXWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-16(2)13-25-23(14-29)27(21-9-7-17(3)8-10-21)24(20(6)30-25)15-33-26-12-11-22(28(31)32)18(4)19(26)5/h7-12,16H,13-15,29H2,1-6H3,(H,31,32).
What are the key properties of 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid?
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid has a molecular weight of 446.59 g/mol, XLogP of 5.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid is sourced from PubChem (CID 142756043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).