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

C21H26F3IN4O — CID 111267166

IUPACN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-2-25-20(28-15-16-8-6-11-18(14-16)21(22,23)24)27-13-7-12-26-19(29)17-9-4-3-5-10-17;/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29)(H2,25,27,28);1H
InChIKeyQUANYVHEXOGRRC-UHFFFAOYSA-N
MW534.36 g/mol
LogP4.20
Rot. Bonds8

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

N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111267166) has the molecular formula C21H26F3IN4O and a molecular weight of 534.36 g/mol. Its IUPAC name is N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111267166
Molecular FormulaC21H26F3IN4O
Molecular Weight534.36 g/mol
Exact Mass534.11
IUPAC NameN-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C21H25F3N4O.HI/c1-2-25-20(28-15-16-8-6-11-18(14-16)21(22,23)24)27-13-7-12-26-19(29)17-9-4-3-5-10-17;/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29)(H2,25,27,28);1H
InChIKeyQUANYVHEXOGRRC-UHFFFAOYSA-N
XLogP4.20
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.36
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-4-methoxybenzamide
CID 111267325
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111420027
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
2-chloro-N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111267791
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267803
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide;hydroiodide
CID 111268454
1-(2-benzylsulfinylethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111764718
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
3-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111267750

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111267166) is N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is QUANYVHEXOGRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O.HI/c1-2-25-20(28-15-16-8-6-11-18(14-16)21(22,23)24)27-13-7-12-26-19(29)17-9-4-3-5-10-17;/h3-6,8-11,14H,2,7,12-13,15H2,1H3,(H,26,29)(H2,25,27,28);1H.
What are the key properties of N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 534.36 g/mol, XLogP of 4.20, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111267166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).