2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

C23H33N7 — CID 111774584

About 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (PubChem CID 111774584) has the molecular formula C23H33N7 and a molecular weight of 407.57 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
• PubChem CID: 111774584
• Molecular Formula: C23H33N7
• Molecular Weight: 407.57 g/mol
• Exact Mass: 407.28
• IUPAC Name: 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
• SMILES: CCN/C(=N\Cc1cc(N(C)C)nc2ccccc12)NCCCn1nc(C)cc1C
• InChI: InChI=1S/C23H33N7/c1-6-24-23(25-12-9-13-30-18(3)14-17(2)28-30)26-16-19-15-22(29(4)5)27-21-11-8-7-10-20(19)21/h7-8,10-11,14-15H,6,9,12-13,16H2,1-5H3,(H2,24,25,26)
• InChIKey: UDWORFIAJXSIIF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.57
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The IUPAC name of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine (CID 111774584) is 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine.

What is the SMILES notation for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The canonical SMILES for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is CCN/C(=N\Cc1cc(N(C)C)nc2ccccc12)NCCCn1nc(C)cc1C.

What is the InChIKey of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

The InChIKey is UDWORFIAJXSIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N7/c1-6-24-23(25-12-9-13-30-18(3)14-17(2)28-30)26-16-19-15-22(29(4)5)27-21-11-8-7-10-20(19)21/h7-8,10-11,14-15H,6,9,12-13,16H2,1-5H3,(H2,24,25,26).

What are the key properties of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine?

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine has a molecular weight of 407.57 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine is sourced from PubChem (CID 111774584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).