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

C13H24F3N5O2 — CID 111914884

IUPACN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N5O2/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)
InChIKeySHQHBFYMDPPPNN-UHFFFAOYSA-N
MW339.36 g/mol
LogP-0.45
Rot. Bonds7

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

N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide (PubChem CID 111914884) has the molecular formula C13H24F3N5O2 and a molecular weight of 339.36 g/mol. Its IUPAC name is N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
PubChem CID111914884
Molecular FormulaC13H24F3N5O2
Molecular Weight339.36 g/mol
Exact Mass339.19
IUPAC NameN-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide
SMILESC/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H24F3N5O2/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)
InChIKeySHQHBFYMDPPPNN-UHFFFAOYSA-N
XLogP-0.45
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 5-0.45
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'}

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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
CID 109377249
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?
The IUPAC name of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide (CID 111914884) is N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide.
What is the SMILES notation for N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
The canonical SMILES for N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide is C/N=C(\NCC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
The InChIKey is SHQHBFYMDPPPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N5O2/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).
What are the key properties of N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide?
N-(2-methoxyethyl)-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide has a molecular weight of 339.36 g/mol, XLogP of -0.45, 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 is sourced from PubChem (CID 111914884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).