1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

C14H23FIN3O — CID 111498002

IUPAC1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C14H22FN3O.HI/c1-4-10(2)18-14(16)17-9-13(19-3)11-5-7-12(15)8-6-11;/h5-8,10,13H,4,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyUVBKXSWESRMYSV-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.83
Rot. Bonds6

About 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide

1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (PubChem CID 111498002) has the molecular formula C14H23FIN3O and a molecular weight of 395.26 g/mol. Its IUPAC name is 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
PubChem CID111498002
Molecular FormulaC14H23FIN3O
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/CC(OC)c1ccc(F)cc1.I
InChIInChI=1S/C14H22FN3O.HI/c1-4-10(2)18-14(16)17-9-13(19-3)11-5-7-12(15)8-6-11;/h5-8,10,13H,4,9H2,1-3H3,(H3,16,17,18);1H
InChIKeyUVBKXSWESRMYSV-UHFFFAOYSA-N
XLogP2.83
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.83
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-[2-(4-fluorophenyl)-2-methoxyethyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 136926778
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methylpropyl]guanidine;hydroiodide
CID 111101396
2-[[amino-(butan-2-ylamino)methylidene]amino]-N-(4-fluorophenyl)acetamide;hydroiodide
CID 110919317
ethyl 4-[[N'-[2-(4-fluorophenyl)-2-methoxyethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111757582
N'-[2-(4-fluorophenyl)-2-methoxyethyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111498006
2-[3-(4-fluorophenyl)sulfanylpropyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111027900
2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111713825
1-(2-ethoxyethyl)-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide
CID 111714085
2-[2-(2-bromophenoxy)propyl]-1-butan-2-ylguanidine;hydroiodide
CID 111752789
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-prop-2-ynylguanidine
CID 111714042
1-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111990669

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide (CID 111498002) is 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/CC(OC)c1ccc(F)cc1.I.
What is the InChIKey of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
The InChIKey is UVBKXSWESRMYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O.HI/c1-4-10(2)18-14(16)17-9-13(19-3)11-5-7-12(15)8-6-11;/h5-8,10,13H,4,9H2,1-3H3,(H3,16,17,18);1H.
What are the key properties of 1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide?
1-butan-2-yl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide has a molecular weight of 395.26 g/mol, XLogP of 2.83, 6 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-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine;hydroiodide is sourced from PubChem (CID 111498002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).