2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

C20H35IN4OS — CID 111637073

About 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide

2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (PubChem CID 111637073) has the molecular formula C20H35IN4OS and a molecular weight of 506.50 g/mol. Its IUPAC name is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
• PubChem CID: 111637073
• Molecular Formula: C20H35IN4OS
• Molecular Weight: 506.50 g/mol
• Exact Mass: 506.16
• IUPAC Name: 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide
• SMILES: C/N=C(\NCCNC(=O)C(C)(C)C)NCC1(c2cccs2)CCCCC1.I
• InChI: InChI=1S/C20H34N4OS.HI/c1-19(2,3)17(25)22-12-13-23-18(21-4)24-15-20(10-6-5-7-11-20)16-9-8-14-26-16;/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,22,25)(H2,21,23,24);1H
• InChIKey: SEQGLOVFDNBJFG-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 65.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.50
LogP ≤ 5	3.90
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 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?

The IUPAC name of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide (CID 111637073) is 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide.

What is the SMILES notation for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?

The canonical SMILES for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is C/N=C(\NCCNC(=O)C(C)(C)C)NCC1(c2cccs2)CCCCC1.I.

What is the InChIKey of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?

The InChIKey is SEQGLOVFDNBJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4OS.HI/c1-19(2,3)17(25)22-12-13-23-18(21-4)24-15-20(10-6-5-7-11-20)16-9-8-14-26-16;/h8-9,14H,5-7,10-13,15H2,1-4H3,(H,22,25)(H2,21,23,24);1H.

What are the key properties of 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide?

2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide has a molecular weight of 506.50 g/mol, XLogP of 3.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[2-[[N'-methyl-N-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]propanamide;hydroiodide is sourced from PubChem (CID 111637073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).