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

C28H35ClN2O3 — CID 142756071

IUPAC3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
SMILESCc1ccc(-c2c(COc3c(C)ccc(C(=O)O)c3C)c(C)nc(CC(C)C)c2CN)cc1.Cl
InChIInChI=1S/C28H34N2O3.ClH/c1-16(2)13-25-23(14-29)26(21-10-7-17(3)8-11-21)24(20(6)30-25)15-33-27-18(4)9-12-22(19(27)5)28(31)32;/h7-12,16H,13-15,29H2,1-6H3,(H,31,32);1H
InChIKeyPBOWEZOOHOUFJC-UHFFFAOYSA-N
MW483.05 g/mol
LogP6.34
Rot. Bonds8

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

3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride (PubChem CID 142756071) has the molecular formula C28H35ClN2O3 and a molecular weight of 483.05 g/mol. Its IUPAC name is 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
PubChem CID142756071
Molecular FormulaC28H35ClN2O3
Molecular Weight483.05 g/mol
Exact Mass482.23
IUPAC Name3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride
SMILESCc1ccc(-c2c(COc3c(C)ccc(C(=O)O)c3C)c(C)nc(CC(C)C)c2CN)cc1.Cl
InChIInChI=1S/C28H34N2O3.ClH/c1-16(2)13-25-23(14-29)26(21-10-7-17(3)8-11-21)24(20(6)30-25)15-33-27-18(4)9-12-22(19(27)5)28(31)32;/h7-12,16H,13-15,29H2,1-6H3,(H,31,32);1H
InChIKeyPBOWEZOOHOUFJC-UHFFFAOYSA-N
XLogP6.34
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.05
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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

Launch Full Analysis

Related Compounds

4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,3-dimethylbenzoic acid
CID 142756043
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-3,4,5-trimethylbenzoic acid
CID 142756096
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
[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methylsulfonyl acetate
CID 91328858
methyl 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]benzoate
CID 69447894
5-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]pyrazine-2-carboxylic acid;dihydrochloride
CID 69445343
2-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]furan-3-carboxylic acid;dihydrochloride
CID 69447127
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
4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
CID 69446088
4-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxymethyl]-2-methoxybenzoic acid
CID 69447188

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride?
The IUPAC name of 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride (CID 142756071) is 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride is Cc1ccc(-c2c(COc3c(C)ccc(C(=O)O)c3C)c(C)nc(CC(C)C)c2CN)cc1.Cl.
What is the InChIKey of 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride?
The InChIKey is PBOWEZOOHOUFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3.ClH/c1-16(2)13-25-23(14-29)26(21-10-7-17(3)8-11-21)24(20(6)30-25)15-33-27-18(4)9-12-22(19(27)5)28(31)32;/h7-12,16H,13-15,29H2,1-6H3,(H,31,32);1H.
What are the key properties of 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride?
3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride has a molecular weight of 483.05 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]methoxy]-2,4-dimethylbenzoic acid;hydrochloride is sourced from PubChem (CID 142756071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).