N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

C21H36IN5O — CID 111927987

About N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide

N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (PubChem CID 111927987) has the molecular formula C21H36IN5O and a molecular weight of 501.46 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

Molecular Properties

• Compound Name: N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• PubChem CID: 111927987
• Molecular Formula: C21H36IN5O
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.20
• IUPAC Name: N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCCNC(=O)C1CC1.I
• InChI: InChI=1S/C21H35N5O.HI/c1-5-22-21(24-13-12-23-20(27)17-10-11-17)25-14-18-8-6-7-9-19(18)15-26(4)16(2)3;/h6-9,16-17H,5,10-15H2,1-4H3,(H,23,27)(H2,22,24,25);1H
• InChIKey: TTZMUHYVFBOSLT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The IUPAC name of N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide (CID 111927987) is N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide.

What is the SMILES notation for N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The canonical SMILES for N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is CCN/C(=N\Cc1ccccc1CN(C)C(C)C)NCCNC(=O)C1CC1.I.

What is the InChIKey of N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

The InChIKey is TTZMUHYVFBOSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O.HI/c1-5-22-21(24-13-12-23-20(27)17-10-11-17)25-14-18-8-6-7-9-19(18)15-26(4)16(2)3;/h6-9,16-17H,5,10-15H2,1-4H3,(H,23,27)(H2,22,24,25);1H.

What are the key properties of N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide?

N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide has a molecular weight of 501.46 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[N-ethyl-N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide is sourced from PubChem (CID 111927987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).