methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide

C17H25F3IN3O2 — CID 111420582

IUPACmethyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-21-16(22-11-5-3-4-6-15(24)25-2)23-12-13-7-9-14(10-8-13)17(18,19)20;/h7-10H,3-6,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyGPIFGZKQXGHOGM-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.72
Rot. Bonds8

About methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide

methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide (PubChem CID 111420582) has the molecular formula C17H25F3IN3O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
PubChem CID111420582
Molecular FormulaC17H25F3IN3O2
Molecular Weight487.30 g/mol
Exact Mass487.09
IUPAC Namemethyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide
SMILESC/N=C(\NCCCCCC(=O)OC)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-21-16(22-11-5-3-4-6-15(24)25-2)23-12-13-7-9-14(10-8-13)17(18,19)20;/h7-10H,3-6,11-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyGPIFGZKQXGHOGM-UHFFFAOYSA-N
XLogP3.72
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
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 methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide with MolForge

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Related Compounds

methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
methyl 6-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]hexanoate
CID 111245449
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
methyl 6-[[N-[(3-fluoro-4-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111846420
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
methyl 5-[[N-[2-(4-tert-butylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111892208
methyl 6-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111875890
N-[3-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide
CID 111421127
methyl 6-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111889221
methyl 5-[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111414019
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The IUPAC name of methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide (CID 111420582) is methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide.
What is the SMILES notation for methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The canonical SMILES for methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide is C/N=C(\NCCCCCC(=O)OC)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
The InChIKey is GPIFGZKQXGHOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2.HI/c1-21-16(22-11-5-3-4-6-15(24)25-2)23-12-13-7-9-14(10-8-13)17(18,19)20;/h7-10H,3-6,11-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide?
methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide has a molecular weight of 487.30 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]hexanoate;hydroiodide is sourced from PubChem (CID 111420582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).