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

C13H25F3IN5O2 — CID 111914883

IUPACN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H24F3N5O2.HI/c1-17-12(19-7-11(22)18-4-6-23-2)20-10-3-5-21(8-10)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeySNVIQPFILJZGCQ-UHFFFAOYSA-N
MW467.27 g/mol
LogP0.17
Rot. Bonds7

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

N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111914883) has the molecular formula C13H25F3IN5O2 and a molecular weight of 467.27 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111914883
Molecular FormulaC13H25F3IN5O2
Molecular Weight467.27 g/mol
Exact Mass467.10
IUPAC NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H24F3N5O2.HI/c1-17-12(19-7-11(22)18-4-6-23-2)20-10-3-5-21(8-10)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H,18,22)(H2,17,19,20);1H
InChIKeySNVIQPFILJZGCQ-UHFFFAOYSA-N
XLogP0.17
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.27
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109376560
N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109376561
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109377248
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 109472520
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide
CID 109472521
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109472522
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 109472523
2-Methyl-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109800553
2-Methyl-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109800554
N-methyl-2-[[N'-methyl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109801421
N-methyl-2-[[N'-methyl-N-[1-(2-methylpropanoyl)pyrrolidin-3-yl]carbamimidoyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 109801422
2-Methyl-1-(1-propanoylpyrrolidin-3-yl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109816682

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111914883) is N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is SNVIQPFILJZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O2.HI/c1-17-12(19-7-11(22)18-4-6-23-2)20-10-3-5-21(8-10)9-13(14,15)16;/h10H,3-9H2,1-2H3,(H,18,22)(H2,17,19,20);1H.
What are the key properties of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 467.27 g/mol, XLogP of 0.17, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111914883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).