N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide

C18H27F3IN5O — CID 111916094

About N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide

N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide (PubChem CID 111916094) has the molecular formula C18H27F3IN5O and a molecular weight of 513.35 g/mol. Its IUPAC name is N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide.

Molecular Properties

• Compound Name: N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
• PubChem CID: 111916094
• Molecular Formula: C18H27F3IN5O
• Molecular Weight: 513.35 g/mol
• Exact Mass: 513.12
• IUPAC Name: N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide
• SMILES: C/N=C(\NCCC(=O)NCc1ccccc1)NC1CCN(CC(F)(F)F)C1.I
• InChI: InChI=1S/C18H26F3N5O.HI/c1-22-17(25-15-8-10-26(12-15)13-18(19,20)21)23-9-7-16(27)24-11-14-5-3-2-4-6-14;/h2-6,15H,7-13H2,1H3,(H,24,27)(H2,22,23,25);1H
• InChIKey: MUVAVUSANZCIMV-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 68.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	2.11
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-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?

The IUPAC name of N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide (CID 111916094) is N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide.

What is the SMILES notation for N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?

The canonical SMILES for N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide is C/N=C(\NCCC(=O)NCc1ccccc1)NC1CCN(CC(F)(F)F)C1.I.

What is the InChIKey of N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?

The InChIKey is MUVAVUSANZCIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O.HI/c1-22-17(25-15-8-10-26(12-15)13-18(19,20)21)23-9-7-16(27)24-11-14-5-3-2-4-6-14;/h2-6,15H,7-13H2,1H3,(H,24,27)(H2,22,23,25);1H.

What are the key properties of N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide?

N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide has a molecular weight of 513.35 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-3-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]propanamide;hydroiodide is sourced from PubChem (CID 111916094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).