1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

C21H30BrIN6 — CID 111922206

About 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (PubChem CID 111922206) has the molecular formula C21H30BrIN6 and a molecular weight of 573.32 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• PubChem CID: 111922206
• Molecular Formula: C21H30BrIN6
• Molecular Weight: 573.32 g/mol
• Exact Mass: 572.08
• IUPAC Name: 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCNc1ccccn1)NC1CCN(c2ccccc2Br)C1.I
• InChI: InChI=1S/C21H29BrN6.HI/c1-23-21(26-14-7-6-13-25-20-10-4-5-12-24-20)27-17-11-15-28(16-17)19-9-3-2-8-18(19)22;/h2-5,8-10,12,17H,6-7,11,13-16H2,1H3,(H,24,25)(H2,23,26,27);1H
• InChIKey: LHQXGYCGQCBGAU-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 64.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.32
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide (CID 111922206) is 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is C/N=C(\NCCCCNc1ccccn1)NC1CCN(c2ccccc2Br)C1.I.

What is the InChIKey of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

The InChIKey is LHQXGYCGQCBGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN6.HI/c1-23-21(26-14-7-6-13-25-20-10-4-5-12-24-20)27-17-11-15-28(16-17)19-9-3-2-8-18(19)22;/h2-5,8-10,12,17H,6-7,11,13-16H2,1H3,(H,24,25)(H2,23,26,27);1H.

What are the key properties of 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide?

1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide has a molecular weight of 573.32 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2-bromophenyl)pyrrolidin-3-yl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111922206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).