1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

C16H21F3IN5O — CID 111046674

IUPAC1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-11-3-5-12(6-4-11)23-14(20)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)2;/h3-6,9-10,25H,7-8H2,1-2H3,(H3,20,22,23);1H
InChIKeyLZIVHWXNPAGLFW-UHFFFAOYSA-N
MW483.28 g/mol
LogP2.91
Rot. Bonds5

About 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide

1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (PubChem CID 111046674) has the molecular formula C16H21F3IN5O and a molecular weight of 483.28 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
PubChem CID111046674
Molecular FormulaC16H21F3IN5O
Molecular Weight483.28 g/mol
Exact Mass483.07
IUPAC Name1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
SMILESCc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1.I
InChIInChI=1S/C16H20F3N5O.HI/c1-11-3-5-12(6-4-11)23-14(20)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)2;/h3-6,9-10,25H,7-8H2,1-2H3,(H3,20,22,23);1H
InChIKeyLZIVHWXNPAGLFW-UHFFFAOYSA-N
XLogP2.91
TPSA88.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.28
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(3,4-dimethoxyphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111046685
1-(3-propan-2-ylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046696
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 119118319
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111720959
1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110927089
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111046708
(3R)-N-(4-ethylphenyl)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanamide
CID 94018160
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111287646
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955
tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111046704
2-methyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 120661191
1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110952015

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide (CID 111046674) is 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is Cc1ccc(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)cc1.I.
What is the InChIKey of 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
The InChIKey is LZIVHWXNPAGLFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O.HI/c1-11-3-5-12(6-4-11)23-14(20)22-8-7-15(25,16(17,18)19)13-21-9-10-24(13)2;/h3-6,9-10,25H,7-8H2,1-2H3,(H3,20,22,23);1H.
What are the key properties of 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide?
1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide has a molecular weight of 483.28 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111046674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).