1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

C22H25BrN4O — CID 111413054

About 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111413054) has the molecular formula C22H25BrN4O and a molecular weight of 441.37 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• PubChem CID: 111413054
• Molecular Formula: C22H25BrN4O
• Molecular Weight: 441.37 g/mol
• Exact Mass: 440.12
• IUPAC Name: 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
• SMILES: C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccc(Br)cc1
• InChI: InChI=1S/C22H25BrN4O/c1-24-22(26-20-13-19(20)16-6-8-17(23)9-7-16)25-14-15-4-10-18(11-5-15)27-12-2-3-21(27)28/h4-11,19-20H,2-3,12-14H2,1H3,(H2,24,25,26)
• InChIKey: NPQAOODFSQNGFH-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.37
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The IUPAC name of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111413054) is 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

What is the SMILES notation for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The canonical SMILES for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(N2CCCC2=O)cc1)NC1CC1c1ccc(Br)cc1.

What is the InChIKey of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

The InChIKey is NPQAOODFSQNGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O/c1-24-22(26-20-13-19(20)16-6-8-17(23)9-7-16)25-14-15-4-10-18(11-5-15)27-12-2-3-21(27)28/h4-11,19-20H,2-3,12-14H2,1H3,(H2,24,25,26).

What are the key properties of 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?

1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 441.37 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromophenyl)cyclopropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).