1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

C22H35N7 — CID 111937165

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (PubChem CID 111937165) has the molecular formula C22H35N7 and a molecular weight of 397.57 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
• PubChem CID: 111937165
• Molecular Formula: C22H35N7
• Molecular Weight: 397.57 g/mol
• Exact Mass: 397.30
• IUPAC Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
• SMILES: C/N=C(\NCc1ccnc(-n2cccn2)c1)NCC(C(C)C)N1CCCCCC1
• InChI: InChI=1S/C22H35N7/c1-18(2)20(28-12-6-4-5-7-13-28)17-26-22(23-3)25-16-19-9-11-24-21(15-19)29-14-8-10-27-29/h8-11,14-15,18,20H,4-7,12-13,16-17H2,1-3H3,(H2,23,25,26)
• InChIKey: FMZVEYUMEQOQLT-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.57
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine (CID 111937165) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine.

What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccnc(-n2cccn2)c1)NCC(C(C)C)N1CCCCCC1.

What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

The InChIKey is FMZVEYUMEQOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N7/c1-18(2)20(28-12-6-4-5-7-13-28)17-26-22(23-3)25-16-19-9-11-24-21(15-19)29-14-8-10-27-29/h8-11,14-15,18,20H,4-7,12-13,16-17H2,1-3H3,(H2,23,25,26).

What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine?

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine has a molecular weight of 397.57 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111937165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).