1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C21H31N7O2 — CID 111843296

About 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111843296) has the molecular formula C21H31N7O2 and a molecular weight of 413.53 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111843296
• Molecular Formula: C21H31N7O2
• Molecular Weight: 413.53 g/mol
• Exact Mass: 413.25
• IUPAC Name: 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: COCCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1nnc(C)n1C
• InChI: InChI=1S/C21H31N7O2/c1-16-25-26-19(27(16)2)15-24-21(22-11-5-13-30-3)23-14-17-7-9-18(10-8-17)28-12-4-6-20(28)29/h7-10H,4-6,11-15H2,1-3H3,(H2,22,23,24)
• InChIKey: XYCJELMBLBCZPA-UHFFFAOYSA-N
• XLogP: 1.52
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.53
LogP ≤ 5	1.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111843296) is 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The canonical SMILES for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is COCCCN/C(=N\Cc1ccc(N2CCCC2=O)cc1)NCc1nnc(C)n1C.

What is the InChIKey of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The InChIKey is XYCJELMBLBCZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O2/c1-16-25-26-19(27(16)2)15-24-21(22-11-5-13-30-3)23-14-17-7-9-18(10-8-17)28-12-4-6-20(28)29/h7-10H,4-6,11-15H2,1-3H3,(H2,22,23,24).

What are the key properties of 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 413.53 g/mol, XLogP of 1.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-methoxypropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111843296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).