2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

C24H35IN6O — CID 111923536

About 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide

2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (PubChem CID 111923536) has the molecular formula C24H35IN6O and a molecular weight of 550.49 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• PubChem CID: 111923536
• Molecular Formula: C24H35IN6O
• Molecular Weight: 550.49 g/mol
• Exact Mass: 550.19
• IUPAC Name: 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
• SMILES: C/N=C(\NCc1cccc(NC(=O)CN(C)C)c1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C24H34N6O.HI/c1-18-8-10-22(11-9-18)30-13-12-21(16-30)28-24(25-2)26-15-19-6-5-7-20(14-19)27-23(31)17-29(3)4;/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,27,31)(H2,25,26,28);1H
• InChIKey: VLKDDYVZGBLUQD-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 72.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.49
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', '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 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The IUPAC name of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide (CID 111923536) is 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide.

What is the SMILES notation for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The canonical SMILES for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is C/N=C(\NCc1cccc(NC(=O)CN(C)C)c1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

The InChIKey is VLKDDYVZGBLUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O.HI/c1-18-8-10-22(11-9-18)30-13-12-21(16-30)28-24(25-2)26-15-19-6-5-7-20(14-19)27-23(31)17-29(3)4;/h5-11,14,21H,12-13,15-17H2,1-4H3,(H,27,31)(H2,25,26,28);1H.

What are the key properties of 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide?

2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide has a molecular weight of 550.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(dimethylamino)-N-[3-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide is sourced from PubChem (CID 111923536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).