N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

C22H35F3IN5O — CID 110035748

About N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 110035748) has the molecular formula C22H35F3IN5O and a molecular weight of 569.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• PubChem CID: 110035748
• Molecular Formula: C22H35F3IN5O
• Molecular Weight: 569.45 g/mol
• Exact Mass: 569.18
• IUPAC Name: N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
• SMILES: CC(CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C)N1CCCCC1.I
• InChI: InChI=1S/C22H34F3N5O.HI/c1-17(30-12-5-4-6-13-30)10-11-26-21(28-16-20(31)29(2)3)27-15-18-8-7-9-19(14-18)22(23,24)25;/h7-9,14,17H,4-6,10-13,15-16H2,1-3H3,(H2,26,27,28);1H
• InChIKey: FIKXZJIERRXFSG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
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,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 110035748) is N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is CC(CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC(=O)N(C)C)N1CCCCC1.I.

What is the InChIKey of N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

The InChIKey is FIKXZJIERRXFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O.HI/c1-17(30-12-5-4-6-13-30)10-11-26-21(28-16-20(31)29(2)3)27-15-18-8-7-9-19(14-18)22(23,24)25;/h7-9,14,17H,4-6,10-13,15-16H2,1-3H3,(H2,26,27,28);1H.

What are the key properties of N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 569.45 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 110035748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).