2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

C19H22F3IN4O3 — CID 111998964

IUPAC2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C19H21F3N4O3.HI/c1-24-18(25-10-13-5-4-7-15(9-13)28-12-17(23)27)26-11-14-6-2-3-8-16(14)29-19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyNGGQYONMVLFFDE-UHFFFAOYSA-N
MW538.31 g/mol
LogP2.93
Rot. Bonds8

About 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide

2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (PubChem CID 111998964) has the molecular formula C19H22F3IN4O3 and a molecular weight of 538.31 g/mol. Its IUPAC name is 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.

Molecular Properties

Compound Name2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
PubChem CID111998964
Molecular FormulaC19H22F3IN4O3
Molecular Weight538.31 g/mol
Exact Mass538.07
IUPAC Name2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
SMILESC/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1OC(F)(F)F.I
InChIInChI=1S/C19H21F3N4O3.HI/c1-24-18(25-10-13-5-4-7-15(9-13)28-12-17(23)27)26-11-14-6-2-3-8-16(14)29-19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H
InChIKeyNGGQYONMVLFFDE-UHFFFAOYSA-N
XLogP2.93
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.31
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111764291
2-[3-[[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111763596
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848309
2-[3-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111760760
2-[3-[[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111767423
2-[3-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111999124
2-[3-[[[ethylamino-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111989198
2-[3-[[(N-butyl-N'-methylcarbamimidoyl)amino]methyl]phenoxy]acetamide
CID 111761407
2-[3-[[[N'-methyl-N-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111986918
2-[3-[[[N'-methyl-N-(2-methylsulfanylethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111766319
2-[3-[[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111761648
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111865338

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The IUPAC name of 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide (CID 111998964) is 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide.
What is the SMILES notation for 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The canonical SMILES for 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is C/N=C(\NCc1cccc(OCC(N)=O)c1)NCc1ccccc1OC(F)(F)F.I.
What is the InChIKey of 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
The InChIKey is NGGQYONMVLFFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3.HI/c1-24-18(25-10-13-5-4-7-15(9-13)28-12-17(23)27)26-11-14-6-2-3-8-16(14)29-19(20,21)22;/h2-9H,10-12H2,1H3,(H2,23,27)(H2,24,25,26);1H.
What are the key properties of 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide?
2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide has a molecular weight of 538.31 g/mol, XLogP of 2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide is sourced from PubChem (CID 111998964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).