1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

C23H37IN6O2 — CID 111570170

About 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide

1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (PubChem CID 111570170) has the molecular formula C23H37IN6O2 and a molecular weight of 556.49 g/mol. Its IUPAC name is 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

Molecular Properties

• Compound Name: 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• PubChem CID: 111570170
• Molecular Formula: C23H37IN6O2
• Molecular Weight: 556.49 g/mol
• Exact Mass: 556.20
• IUPAC Name: 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC1(C(=O)N(C)C)CCCC1.I
• InChI: InChI=1S/C23H36N6O2.HI/c1-4-24-22(27-17-23(11-5-6-12-23)21(31)28(2)3)26-15-18-7-9-19(10-8-18)29-14-13-25-20(30)16-29;/h7-10H,4-6,11-17H2,1-3H3,(H,25,30)(H2,24,26,27);1H
• InChIKey: NGIYGDPSGKNNDF-UHFFFAOYSA-N
• XLogP: 1.94
• TPSA: 89.07 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	556.49
LogP ≤ 5	1.94
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 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The IUPAC name of 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide (CID 111570170) is 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide.

What is the SMILES notation for 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The canonical SMILES for 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is CCN/C(=N\Cc1ccc(N2CCNC(=O)C2)cc1)NCC1(C(=O)N(C)C)CCCC1.I.

What is the InChIKey of 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

The InChIKey is NGIYGDPSGKNNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2.HI/c1-4-24-22(27-17-23(11-5-6-12-23)21(31)28(2)3)26-15-18-7-9-19(10-8-18)29-14-13-25-20(30)16-29;/h7-10H,4-6,11-17H2,1-3H3,(H,25,30)(H2,24,26,27);1H.

What are the key properties of 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide?

1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide has a molecular weight of 556.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[[N-ethyl-N'-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide is sourced from PubChem (CID 111570170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).