N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C20H24F3IN4O2 — CID 111870848

IUPACN-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-24-18(28)16-5-3-4-15(10-16)12-27-19(25-2)26-11-14-6-8-17(9-7-14)29-13-20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeyBTOKPWBHBODLAX-UHFFFAOYSA-N
MW536.34 g/mol
LogP3.47
Rot. Bonds7

About N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111870848) has the molecular formula C20H24F3IN4O2 and a molecular weight of 536.34 g/mol. Its IUPAC name is N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111870848
Molecular FormulaC20H24F3IN4O2
Molecular Weight536.34 g/mol
Exact Mass536.09
IUPAC NameN-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(=O)NC)c1.I
InChIInChI=1S/C20H23F3N4O2.HI/c1-24-18(28)16-5-3-4-15(10-16)12-27-19(25-2)26-11-14-6-8-17(9-7-14)29-13-20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,24,28)(H2,25,26,27);1H
InChIKeyBTOKPWBHBODLAX-UHFFFAOYSA-N
XLogP3.47
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 53.47
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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Related Compounds

3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111871583
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111268100
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
3-[2-[[N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632454
N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111182498
4-[[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111876332
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940
3-[[[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 110973978
3-[2-[[N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide
CID 111632651

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111870848) is N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1ccc(OCC(F)(F)F)cc1)NCc1cccc(C(=O)NC)c1.I.
What is the InChIKey of N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is BTOKPWBHBODLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2.HI/c1-24-18(28)16-5-3-4-15(10-16)12-27-19(25-2)26-11-14-6-8-17(9-7-14)29-13-20(21,22)23;/h3-10H,11-13H2,1-2H3,(H,24,28)(H2,25,26,27);1H.
What are the key properties of N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 536.34 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111870848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).