N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C26H38IN5O — CID 111394074

About N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111394074) has the molecular formula C26H38IN5O and a molecular weight of 563.53 g/mol. Its IUPAC name is N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• PubChem CID: 111394074
• Molecular Formula: C26H38IN5O
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.21
• IUPAC Name: N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
• SMILES: C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cccc(C(=O)NC(C)(C)C)c1.I
• InChI: InChI=1S/C26H37N5O.HI/c1-26(2,3)30-24(32)23-9-7-8-22(16-23)18-29-25(27-4)28-17-20-10-12-21(13-11-20)19-31-14-5-6-15-31;/h7-13,16H,5-6,14-15,17-19H2,1-4H3,(H,30,32)(H2,27,28,29);1H
• InChIKey: HJOAITTUDZLLDG-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
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 N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The IUPAC name of N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111394074) is N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

What is the SMILES notation for N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The canonical SMILES for N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(CN2CCCC2)cc1)NCc1cccc(C(=O)NC(C)(C)C)c1.I.

What is the InChIKey of N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

The InChIKey is HJOAITTUDZLLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N5O.HI/c1-26(2,3)30-24(32)23-9-7-8-22(16-23)18-29-25(27-4)28-17-20-10-12-21(13-11-20)19-31-14-5-6-15-31;/h7-13,16H,5-6,14-15,17-19H2,1-4H3,(H,30,32)(H2,27,28,29);1H.

What are the key properties of N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?

N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 563.53 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[[[N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111394074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).