N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

C19H22F3IN4O — CID 111268100

IUPACN-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-23-17(27)15-7-3-5-13(9-15)11-25-18(24-2)26-12-14-6-4-8-16(10-14)19(20,21)22;/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26);1H
InChIKeyAPJIADXDWRLTHQ-UHFFFAOYSA-N
MW506.31 g/mol
LogP3.55
Rot. Bonds5

About N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide

N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (PubChem CID 111268100) has the molecular formula C19H22F3IN4O and a molecular weight of 506.31 g/mol. Its IUPAC name is N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
PubChem CID111268100
Molecular FormulaC19H22F3IN4O
Molecular Weight506.31 g/mol
Exact Mass506.08
IUPAC NameN-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
SMILESC/N=C(\NCc1cccc(C(=O)NC)c1)NCc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H21F3N4O.HI/c1-23-17(27)15-7-3-5-13(9-15)11-25-18(24-2)26-12-14-6-4-8-16(10-14)19(20,21)22;/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26);1H
InChIKeyAPJIADXDWRLTHQ-UHFFFAOYSA-N
XLogP3.55
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-methyl-4-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267064
3-[[(N-benzyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110952739
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
3-[[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111232758
N-methyl-3-[[[N'-methyl-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111870848
3-[[(N-tert-butyl-N'-methylcarbamimidoyl)amino]methyl]-N-methylbenzamide;hydroiodide
CID 110964920
N-methyl-3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]benzamide
CID 111948423
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111266271
N-methyl-3-[[(N'-methyl-N-pentylcarbamimidoyl)amino]methyl]benzamide;hydroiodide
CID 111130447
3-[[[N-(2-methoxyethyl)-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 110939940

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The IUPAC name of N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide (CID 111268100) is N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide.
What is the SMILES notation for N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The canonical SMILES for N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is C/N=C(\NCc1cccc(C(=O)NC)c1)NCc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
The InChIKey is APJIADXDWRLTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O.HI/c1-23-17(27)15-7-3-5-13(9-15)11-25-18(24-2)26-12-14-6-4-8-16(10-14)19(20,21)22;/h3-10H,11-12H2,1-2H3,(H,23,27)(H2,24,25,26);1H.
What are the key properties of N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide?
N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide has a molecular weight of 506.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide is sourced from PubChem (CID 111268100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).