2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C23H32IN5O — CID 111413923

About 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111413923) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111413923
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)N(C)c1ccccc1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-18(27(3)20-8-5-4-6-9-20)16-25-23(24-2)26-17-19-11-13-21(14-12-19)28-15-7-10-22(28)29;/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: NYRFMTNBLVYPKF-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.62
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 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111413923) is 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCC(C)N(C)c1ccccc1.I.

What is the InChIKey of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is NYRFMTNBLVYPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-18(27(3)20-8-5-4-6-9-20)16-25-23(24-2)26-17-19-11-13-21(14-12-19)28-15-7-10-22(28)29;/h4-6,8-9,11-14,18H,7,10,15-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide?

2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[2-(N-methylanilino)propyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111413923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).