4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride

C27H33Cl2N3O3 — CID 69446088

About 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride

4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride (PubChem CID 69446088) has the molecular formula C27H33Cl2N3O3 and a molecular weight of 518.49 g/mol. Its IUPAC name is 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride.

Molecular Properties

• Compound Name: 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
• PubChem CID: 69446088
• Molecular Formula: C27H33Cl2N3O3
• Molecular Weight: 518.49 g/mol
• Exact Mass: 517.19
• IUPAC Name: 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride
• SMILES: Cc1ccc(-c2c(CC(=O)Nc3ccc(C(=O)O)cc3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl
• InChI: InChI=1S/C27H31N3O3.2ClH/c1-16(2)13-24-23(15-28)26(19-7-5-17(3)6-8-19)22(18(4)29-24)14-25(31)30-21-11-9-20(10-12-21)27(32)33;;/h5-12,16H,13-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H
• InChIKey: HNONCNCHHBETDR-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.49
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?

The IUPAC name of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride (CID 69446088) is 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride.

What is the SMILES notation for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?

The canonical SMILES for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride is Cc1ccc(-c2c(CC(=O)Nc3ccc(C(=O)O)cc3)c(C)nc(CC(C)C)c2CN)cc1.Cl.Cl.

What is the InChIKey of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?

The InChIKey is HNONCNCHHBETDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3.2ClH/c1-16(2)13-24-23(15-28)26(19-7-5-17(3)6-8-19)22(18(4)29-24)14-25(31)30-21-11-9-20(10-12-21)27(32)33;;/h5-12,16H,13-15,28H2,1-4H3,(H,30,31)(H,32,33);2*1H.

What are the key properties of 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride?

4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride has a molecular weight of 518.49 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)-3-pyridinyl]acetyl]amino]benzoic acid;dihydrochloride is sourced from PubChem (CID 69446088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).