1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

C24H38N6 — CID 111755311

About 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (PubChem CID 111755311) has the molecular formula C24H38N6 and a molecular weight of 410.61 g/mol. Its IUPAC name is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

Molecular Properties

• Compound Name: 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
• PubChem CID: 111755311
• Molecular Formula: C24H38N6
• Molecular Weight: 410.61 g/mol
• Exact Mass: 410.32
• IUPAC Name: 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
• SMILES: C/N=C(\NCCCn1nc(C)cc1C)NCc1ccccc1CN1CCCCCC1
• InChI: InChI=1S/C24H38N6/c1-20-17-21(2)30(28-20)16-10-13-26-24(25-3)27-18-22-11-6-7-12-23(22)19-29-14-8-4-5-9-15-29/h6-7,11-12,17H,4-5,8-10,13-16,18-19H2,1-3H3,(H2,25,26,27)
• InChIKey: VDOORAKNVVAMJB-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 57.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?

The IUPAC name of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine (CID 111755311) is 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine.

What is the SMILES notation for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?

The canonical SMILES for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is C/N=C(\NCCCn1nc(C)cc1C)NCc1ccccc1CN1CCCCCC1.

What is the InChIKey of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?

The InChIKey is VDOORAKNVVAMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6/c1-20-17-21(2)30(28-20)16-10-13-26-24(25-3)27-18-22-11-6-7-12-23(22)19-29-14-8-4-5-9-15-29/h6-7,11-12,17H,4-5,8-10,13-16,18-19H2,1-3H3,(H2,25,26,27).

What are the key properties of 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine?

1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine has a molecular weight of 410.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(azepan-1-ylmethyl)phenyl]methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine is sourced from PubChem (CID 111755311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).