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

C14H29F3IN5O — CID 111384610

IUPACN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H28F3N5O.HI/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17;/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyDJOSASIZXHORHG-UHFFFAOYSA-N
MW467.32 g/mol
LogP1.57
Rot. Bonds7

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

N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide (PubChem CID 111384610) has the molecular formula C14H29F3IN5O and a molecular weight of 467.32 g/mol. Its IUPAC name is N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide
PubChem CID111384610
Molecular FormulaC14H29F3IN5O
Molecular Weight467.32 g/mol
Exact Mass467.14
IUPAC NameN-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C.I
InChIInChI=1S/C14H28F3N5O.HI/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17;/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20);1H
InChIKeyDJOSASIZXHORHG-UHFFFAOYSA-N
XLogP1.57
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.32
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide (CID 111384610) is N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NCC(=O)NC(C)(C)C.I.
What is the InChIKey of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide?
The InChIKey is DJOSASIZXHORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O.HI/c1-13(2,3)21-11(23)9-20-12(18-4)19-7-6-8-22(5)10-14(15,16)17;/h6-10H2,1-5H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide has a molecular weight of 467.32 g/mol, XLogP of 1.57, 7 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-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]acetamide;hydroiodide is sourced from PubChem (CID 111384610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).