3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

C22H33IN6O — CID 111742166

About 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide

3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111742166) has the molecular formula C22H33IN6O and a molecular weight of 524.45 g/mol. Its IUPAC name is 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 111742166
• Molecular Formula: C22H33IN6O
• Molecular Weight: 524.45 g/mol
• Exact Mass: 524.18
• IUPAC Name: 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)CC(C)C)c1)N1CCC(c2cnn(C)c2)C1.I
• InChI: InChI=1S/C22H32N6O.HI/c1-16(2)10-21(29)26-20-7-5-6-17(11-20)12-24-22(23-3)28-9-8-18(15-28)19-13-25-27(4)14-19;/h5-7,11,13-14,16,18H,8-10,12,15H2,1-4H3,(H,23,24)(H,26,29);1H
• InChIKey: SRRMYXGIEPRJTM-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.45
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide (CID 111742166) is 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide.

What is the SMILES notation for 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The canonical SMILES for 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)CC(C)C)c1)N1CCC(c2cnn(C)c2)C1.I.

What is the InChIKey of 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

The InChIKey is SRRMYXGIEPRJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O.HI/c1-16(2)10-21(29)26-20-7-5-6-17(11-20)12-24-22(23-3)28-9-8-18(15-28)19-13-25-27(4)14-19;/h5-7,11,13-14,16,18H,8-10,12,15H2,1-4H3,(H,23,24)(H,26,29);1H.

What are the key properties of 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide?

3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 524.45 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[3-[[[N-methyl-C-[3-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111742166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).