N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

C20H25F2IN4O — CID 111903290

IUPACN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyJLNXVOZHJYPIDH-UHFFFAOYSA-N
MW502.35 g/mol
LogP3.46
Rot. Bonds8

About N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide

N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (PubChem CID 111903290) has the molecular formula C20H25F2IN4O and a molecular weight of 502.35 g/mol. Its IUPAC name is N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
PubChem CID111903290
Molecular FormulaC20H25F2IN4O
Molecular Weight502.35 g/mol
Exact Mass502.10
IUPAC NameN-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1.I
InChIInChI=1S/C20H24F2N4O.HI/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26);1H
InChIKeyJLNXVOZHJYPIDH-UHFFFAOYSA-N
XLogP3.46
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.35
LogP ≤ 53.46
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-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
N-[3-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111231054
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
CID 111901681
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-phenylacetamide;hydroiodide
CID 111902536
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
N-[2-[[N-ethyl-N'-[2-(2-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111361242

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The IUPAC name of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide (CID 111903290) is N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide.
What is the SMILES notation for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The canonical SMILES for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is CCN/C(=N\Cc1cc(F)ccc1F)NCCCNC(=O)c1ccccc1.I.
What is the InChIKey of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
The InChIKey is JLNXVOZHJYPIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4O.HI/c1-2-23-20(26-14-16-13-17(21)9-10-18(16)22)25-12-6-11-24-19(27)15-7-4-3-5-8-15;/h3-5,7-10,13H,2,6,11-12,14H2,1H3,(H,24,27)(H2,23,25,26);1H.
What are the key properties of N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide?
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide has a molecular weight of 502.35 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide is sourced from PubChem (CID 111903290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).