1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C14H22F2IN3 — CID 111781289

IUPAC1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I
InChIInChI=1S/C14H21F2N3.HI/c1-3-5-8-18-14(17-4-2)19-10-11-9-12(15)6-7-13(11)16;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyBVCYHTCJLSNYEB-UHFFFAOYSA-N
MW397.25 g/mol
LogP3.44
Rot. Bonds6

About 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111781289) has the molecular formula C14H22F2IN3 and a molecular weight of 397.25 g/mol. Its IUPAC name is 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111781289
Molecular FormulaC14H22F2IN3
Molecular Weight397.25 g/mol
Exact Mass397.08
IUPAC Name1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I
InChIInChI=1S/C14H21F2N3.HI/c1-3-5-8-18-14(17-4-2)19-10-11-9-12(15)6-7-13(11)16;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H
InChIKeyBVCYHTCJLSNYEB-UHFFFAOYSA-N
XLogP3.44
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.25
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

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-[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'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111903290
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine;hydroiodide
CID 111903006
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202
N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111903291
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111902205
2-[(2,5-difluorophenyl)methyl]-1-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111902011
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111781289) is 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCCCN/C(=N/Cc1cc(F)ccc1F)NCC.I.
What is the InChIKey of 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is BVCYHTCJLSNYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3.HI/c1-3-5-8-18-14(17-4-2)19-10-11-9-12(15)6-7-13(11)16;/h6-7,9H,3-5,8,10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 397.25 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111781289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).