2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

C14H22F2N4O2S — CID 111901681

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNS(C)(=O)=O
InChIInChI=1S/C14H22F2N4O2S/c1-3-17-14(18-7-4-8-20-23(2,21)22)19-10-11-9-12(15)5-6-13(11)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyZMISTFVXJWKESZ-UHFFFAOYSA-N
MW348.42 g/mol
LogP0.96
Rot. Bonds8

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (PubChem CID 111901681) has the molecular formula C14H22F2N4O2S and a molecular weight of 348.42 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
PubChem CID111901681
Molecular FormulaC14H22F2N4O2S
Molecular Weight348.42 g/mol
Exact Mass348.14
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCCCNS(C)(=O)=O
InChIInChI=1S/C14H22F2N4O2S/c1-3-17-14(18-7-4-8-20-23(2,21)22)19-10-11-9-12(15)5-6-13(11)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H2,17,18,19)
InChIKeyZMISTFVXJWKESZ-UHFFFAOYSA-N
XLogP0.96
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(ethylsulfonylamino)propyl]guanidine;hydroiodide
CID 111903056
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111781289
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide
CID 111901969
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070
1-(3-butoxypropyl)-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111783091
1-[4-(diethylamino)butyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111903078
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
N-[2-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111901691

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine (CID 111901681) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCCCNS(C)(=O)=O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
The InChIKey is ZMISTFVXJWKESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O2S/c1-3-17-14(18-7-4-8-20-23(2,21)22)19-10-11-9-12(15)5-6-13(11)16/h5-6,9,20H,3-4,7-8,10H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine has a molecular weight of 348.42 g/mol, XLogP of 0.96, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[3-(methanesulfonamido)propyl]guanidine is sourced from PubChem (CID 111901681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).