2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

C21H26F3IN4O2 — CID 111866351

IUPAC2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-2-26-21(27-12-15-5-3-4-6-18(15)30-20(23)24)28-13-16(19(25)29)11-14-7-9-17(22)10-8-14;/h3-10,16,20H,2,11-13H2,1H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyORTJSMCGACUMBB-UHFFFAOYSA-N
MW550.36 g/mol
LogP3.44
Rot. Bonds10

About 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide

2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (PubChem CID 111866351) has the molecular formula C21H26F3IN4O2 and a molecular weight of 550.36 g/mol. Its IUPAC name is 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.

Molecular Properties

Compound Name2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
PubChem CID111866351
Molecular FormulaC21H26F3IN4O2
Molecular Weight550.36 g/mol
Exact Mass550.11
IUPAC Name2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)F)NCC(Cc1ccc(F)cc1)C(N)=O.I
InChIInChI=1S/C21H25F3N4O2.HI/c1-2-26-21(27-12-15-5-3-4-6-18(15)30-20(23)24)28-13-16(19(25)29)11-14-7-9-17(22)10-8-14;/h3-10,16,20H,2,11-13H2,1H3,(H2,25,29)(H2,26,27,28);1H
InChIKeyORTJSMCGACUMBB-UHFFFAOYSA-N
XLogP3.44
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.36
LogP ≤ 53.44
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

2-[[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111636227
2-[[[N-ethyl-N'-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111852233
2-[[[N-ethyl-N'-(thiophen-3-ylmethyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111941085
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide
CID 111343472
2-[[[N-ethyl-N'-(2-phenylpropyl)carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111343473
2-[[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 111268401
N-tert-butyl-2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383122
1-[[2-(difluoromethoxy)phenyl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111901616
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111865349
3-[[[[[2-(difluoromethoxy)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111866349
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine
CID 111715214
2-[[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide
CID 109470838

Frequently Asked Questions

What is the IUPAC name of 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The IUPAC name of 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide (CID 111866351) is 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide.
What is the SMILES notation for 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The canonical SMILES for 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)F)NCC(Cc1ccc(F)cc1)C(N)=O.I.
What is the InChIKey of 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
The InChIKey is ORTJSMCGACUMBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2.HI/c1-2-26-21(27-12-15-5-3-4-6-18(15)30-20(23)24)28-13-16(19(25)29)11-14-7-9-17(22)10-8-14;/h3-10,16,20H,2,11-13H2,1H3,(H2,25,29)(H2,26,27,28);1H.
What are the key properties of 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide?
2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide has a molecular weight of 550.36 g/mol, XLogP of 3.44, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]methyl]-3-(4-fluorophenyl)propanamide;hydroiodide is sourced from PubChem (CID 111866351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).