N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

C24H36N6 — CID 111996007

About N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (PubChem CID 111996007) has the molecular formula C24H36N6 and a molecular weight of 408.59 g/mol. Its IUPAC name is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
• PubChem CID: 111996007
• Molecular Formula: C24H36N6
• Molecular Weight: 408.59 g/mol
• Exact Mass: 408.30
• IUPAC Name: N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
• SMILES: C/N=C(/NCc1ccccc1CN1CCCCCC1)N1CCC(c2cnn(C)c2)C1
• InChI: InChI=1S/C24H36N6/c1-25-24(30-14-11-22(19-30)23-16-27-28(2)17-23)26-15-20-9-5-6-10-21(20)18-29-12-7-3-4-8-13-29/h5-6,9-10,16-17,22H,3-4,7-8,11-15,18-19H2,1-2H3,(H,25,26)
• InChIKey: ABNKZWYUGXPFTE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 48.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.59
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The IUPAC name of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide (CID 111996007) is N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide.

What is the SMILES notation for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The canonical SMILES for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccccc1CN1CCCCCC1)N1CCC(c2cnn(C)c2)C1.

What is the InChIKey of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

The InChIKey is ABNKZWYUGXPFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6/c1-25-24(30-14-11-22(19-30)23-16-27-28(2)17-23)26-15-20-9-5-6-10-21(20)18-29-12-7-3-4-8-13-29/h5-6,9-10,16-17,22H,3-4,7-8,11-15,18-19H2,1-2H3,(H,25,26).

What are the key properties of N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide?

N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide has a molecular weight of 408.59 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(azepan-1-ylmethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).