methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide

C16H23F3IN3O3 — CID 111848234

IUPACmethyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H22F3N3O3.HI/c1-20-15(21-10-6-5-9-14(23)24-2)22-11-12-7-3-4-8-13(12)25-16(17,18)19;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyRMPRBHZWHOYEKO-UHFFFAOYSA-N
MW489.28 g/mol
LogP3.21
Rot. Bonds8

About methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide

methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide (PubChem CID 111848234) has the molecular formula C16H23F3IN3O3 and a molecular weight of 489.28 g/mol. Its IUPAC name is methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
PubChem CID111848234
Molecular FormulaC16H23F3IN3O3
Molecular Weight489.28 g/mol
Exact Mass489.07
IUPAC Namemethyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
SMILESC/N=C(\NCCCCC(=O)OC)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C16H22F3N3O3.HI/c1-20-15(21-10-6-5-9-14(23)24-2)22-11-12-7-3-4-8-13(12)25-16(17,18)19;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,20,21,22);1H
InChIKeyRMPRBHZWHOYEKO-UHFFFAOYSA-N
XLogP3.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.28
LogP ≤ 53.21
H-Bond Donors ≤ 52
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

methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847619
methyl 5-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]pentanoate
CID 111175263
2-methyl-1-[(E)-pent-3-enyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111587694
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
2-methyl-1-[4-(pyridin-2-ylamino)butyl]-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848516
1-[3-[2-methoxyethyl(methyl)amino]propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847482
methyl 7-[(N-benzyl-N'-methylcarbamimidoyl)amino]heptanoate;hydroiodide
CID 110954611
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848151

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide (CID 111848234) is methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide is C/N=C(\NCCCCC(=O)OC)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
The InChIKey is RMPRBHZWHOYEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3.HI/c1-20-15(21-10-6-5-9-14(23)24-2)22-11-12-7-3-4-8-13(12)25-16(17,18)19;/h3-4,7-8H,5-6,9-11H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide?
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide has a molecular weight of 489.28 g/mol, XLogP of 3.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide is sourced from PubChem (CID 111848234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).