3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene

C28H38N4O2 — CID 176991679

About 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene

3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene (PubChem CID 176991679) has the molecular formula C28H38N4O2 and a molecular weight of 462.64 g/mol. Its IUPAC name is 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene.

Molecular Properties

• Compound Name: 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene
• PubChem CID: 176991679
• Molecular Formula: C28H38N4O2
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.30
• IUPAC Name: 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene
• SMILES: CC(CNCCCNc1cccnc1N)c1cccc(CC(C)(C)C(=O)O)c1.c1ccccc1
• InChI: InChI=1S/C22H32N4O2.C6H6/c1-16(15-24-10-6-12-25-19-9-5-11-26-20(19)23)18-8-4-7-17(13-18)14-22(2,3)21(27)28;1-2-4-6-5-3-1/h4-5,7-9,11,13,16,24-25H,6,10,12,14-15H2,1-3H3,(H2,23,26)(H,27,28);1-6H
• InChIKey: YDLLEVUVOUOTOY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 100.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene?

The IUPAC name of 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene (CID 176991679) is 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene.

What is the SMILES notation for 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene?

The canonical SMILES for 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene is CC(CNCCCNc1cccnc1N)c1cccc(CC(C)(C)C(=O)O)c1.c1ccccc1.

What is the InChIKey of 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene?

The InChIKey is YDLLEVUVOUOTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2.C6H6/c1-16(15-24-10-6-12-25-19-9-5-11-26-20(19)23)18-8-4-7-17(13-18)14-22(2,3)21(27)28;1-2-4-6-5-3-1/h4-5,7-9,11,13,16,24-25H,6,10,12,14-15H2,1-3H3,(H2,23,26)(H,27,28);1-6H.

What are the key properties of 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene?

3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene has a molecular weight of 462.64 g/mol, XLogP of 5.20, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[1-[3-[(2-amino-3-pyridinyl)amino]propylamino]propan-2-yl]phenyl]-2,2-dimethylpropanoic acid;benzene is sourced from PubChem (CID 176991679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).