N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C23H32IN5O — CID 111923262

About N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111923262) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111923262
• Molecular Formula: C23H32IN5O
• Molecular Weight: 521.45 g/mol
• Exact Mass: 521.17
• IUPAC Name: N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NC1CCN(c2ccc(C)cc2)C1.I
• InChI: InChI=1S/C23H31N5O.HI/c1-17-5-11-21(12-6-17)28-14-13-20(16-28)26-23(24-2)25-15-18-7-9-19(10-8-18)22(29)27(3)4;/h5-12,20H,13-16H2,1-4H3,(H2,24,25,26);1H
• InChIKey: OPRVTKXXRAJRSM-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.45
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111923262) is N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(C(=O)N(C)C)cc1)NC1CCN(c2ccc(C)cc2)C1.I.

What is the InChIKey of N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is OPRVTKXXRAJRSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-17-5-11-21(12-6-17)28-14-13-20(16-28)26-23(24-2)25-15-18-7-9-19(10-8-18)22(29)27(3)4;/h5-12,20H,13-16H2,1-4H3,(H2,24,25,26);1H.

What are the key properties of N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[[[N'-methyl-N-[1-(4-methylphenyl)pyrrolidin-3-yl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111923262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).