1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C15H22FIN4 — CID 111492179

IUPAC1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)CC.I
InChIInChI=1S/C15H21FN4.HI/c1-4-11(3)20-15(18-5-2)19-10-13-8-12(9-17)6-7-14(13)16;/h6-8,11H,4-5,10H2,1-3H3,(H2,18,19,20);1H
InChIKeySBKDPUQRNVILJZ-UHFFFAOYSA-N
MW404.27 g/mol
LogP3.17
Rot. Bonds5

About 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111492179) has the molecular formula C15H22FIN4 and a molecular weight of 404.27 g/mol. Its IUPAC name is 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
PubChem CID111492179
Molecular FormulaC15H22FIN4
Molecular Weight404.27 g/mol
Exact Mass404.09
IUPAC Name1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)CC.I
InChIInChI=1S/C15H21FN4.HI/c1-4-11(3)20-15(18-5-2)19-10-13-8-12(9-17)6-7-14(13)16;/h6-8,11H,4-5,10H2,1-3H3,(H2,18,19,20);1H
InChIKeySBKDPUQRNVILJZ-UHFFFAOYSA-N
XLogP3.17
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.27
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(5-methylfuran-2-yl)ethyl]guanidine;hydroiodide
CID 111498813
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[1-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 111498626
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
1-[1-(1-benzofuran-2-yl)ethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine
CID 111498874
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111492179) is 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC(C)CC.I.
What is the InChIKey of 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is SBKDPUQRNVILJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4.HI/c1-4-11(3)20-15(18-5-2)19-10-13-8-12(9-17)6-7-14(13)16;/h6-8,11H,4-5,10H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 404.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111492179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).