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

C14H27F3IN5O — CID 111382896

IUPACN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H26F3N5O.HI/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17;/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyXUQBTSGJSULTGH-UHFFFAOYSA-N
MW465.30 g/mol
LogP1.32
Rot. Bonds4

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

N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111382896) has the molecular formula C14H27F3IN5O and a molecular weight of 465.30 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111382896
Molecular FormulaC14H27F3IN5O
Molecular Weight465.30 g/mol
Exact Mass465.12
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C14H26F3N5O.HI/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17;/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyXUQBTSGJSULTGH-UHFFFAOYSA-N
XLogP1.32
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111382896) is N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCC(=O)NC(C)(C)C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is XUQBTSGJSULTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O.HI/c1-13(2,3)21-11(23)7-19-12(18-4)20-10-5-6-22(8-10)9-14(15,16)17;/h10H,5-9H2,1-4H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111382896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).