4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride

C23H32Cl2N2O4 — CID 69446132

IUPAC4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCCCC(=O)O)cc1.Cl.Cl
InChIInChI=1S/C23H30N2O4.2ClH/c1-14(2)12-19-18(13-24)22(17-9-7-15(3)8-10-17)21(16(4)25-19)23(28)29-11-5-6-20(26)27;;/h7-10,14H,5-6,11-13,24H2,1-4H3,(H,26,27);2*1H
InChIKeyMUWWIWLEVRAHKA-UHFFFAOYSA-N
MW471.43 g/mol
LogP4.89
Rot. Bonds9

About 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride

4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride (PubChem CID 69446132) has the molecular formula C23H32Cl2N2O4 and a molecular weight of 471.43 g/mol. Its IUPAC name is 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride.

Molecular Properties

Compound Name4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride
PubChem CID69446132
Molecular FormulaC23H32Cl2N2O4
Molecular Weight471.43 g/mol
Exact Mass470.17
IUPAC Name4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride
SMILESCc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCCCC(=O)O)cc1.Cl.Cl
InChIInChI=1S/C23H30N2O4.2ClH/c1-14(2)12-19-18(13-24)22(17-9-7-15(3)8-10-17)21(16(4)25-19)23(28)29-11-5-6-20(26)27;;/h7-10,14H,5-6,11-13,24H2,1-4H3,(H,26,27);2*1H
InChIKeyMUWWIWLEVRAHKA-UHFFFAOYSA-N
XLogP4.89
TPSA102.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.43
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride?
The IUPAC name of 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride (CID 69446132) is 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride.
What is the SMILES notation for 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride?
The canonical SMILES for 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride is Cc1ccc(-c2c(CN)c(CC(C)C)nc(C)c2C(=O)OCCCC(=O)O)cc1.Cl.Cl.
What is the InChIKey of 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride?
The InChIKey is MUWWIWLEVRAHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4.2ClH/c1-14(2)12-19-18(13-24)22(17-9-7-15(3)8-10-17)21(16(4)25-19)23(28)29-11-5-6-20(26)27;;/h7-10,14H,5-6,11-13,24H2,1-4H3,(H,26,27);2*1H.
What are the key properties of 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride?
4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride has a molecular weight of 471.43 g/mol, XLogP of 4.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carbonyl]oxybutanoic acid;dihydrochloride is sourced from PubChem (CID 69446132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).