1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H42IN5O — CID 111937038

About 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111937038) has the molecular formula C25H42IN5O and a molecular weight of 555.55 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111937038
• Molecular Formula: C25H42IN5O
• Molecular Weight: 555.55 g/mol
• Exact Mass: 555.24
• IUPAC Name: 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCC(C(C)C)N1CCCCCC1.I
• InChI: InChI=1S/C25H41N5O.HI/c1-20(2)23(29-13-6-4-5-7-14-29)18-28-25(26-3)27-17-21-10-8-11-22(16-21)19-30-15-9-12-24(30)31;/h8,10-11,16,20,23H,4-7,9,12-15,17-19H2,1-3H3,(H2,26,27,28);1H
• InChIKey: WHQGHUDGVPDMGL-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.55
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 111937038) is 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCc1cccc(CN2CCCC2=O)c1)NCC(C(C)C)N1CCCCCC1.I.

What is the InChIKey of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WHQGHUDGVPDMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N5O.HI/c1-20(2)23(29-13-6-4-5-7-14-29)18-28-25(26-3)27-17-21-10-8-11-22(16-21)19-30-15-9-12-24(30)31;/h8,10-11,16,20,23H,4-7,9,12-15,17-19H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 555.55 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111937038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).