1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

C19H28F2IN5 — CID 111892000

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1nccn1C(F)F.I
InChIInChI=1S/C19H27F2N5.HI/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(22-4)25-13-16-23-11-12-26(16)17(20)21;/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,22,24,25);1H
InChIKeyQWGSPSYIMRQTLG-UHFFFAOYSA-N
MW491.37 g/mol
LogP4.10
Rot. Bonds6

About 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111892000) has the molecular formula C19H28F2IN5 and a molecular weight of 491.37 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111892000
Molecular FormulaC19H28F2IN5
Molecular Weight491.37 g/mol
Exact Mass491.14
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1nccn1C(F)F.I
InChIInChI=1S/C19H27F2N5.HI/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(22-4)25-13-16-23-11-12-26(16)17(20)21;/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,22,24,25);1H
InChIKeyQWGSPSYIMRQTLG-UHFFFAOYSA-N
XLogP4.10
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111171463
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549220
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214649
1-[2-(3,4-diethoxyphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine
CID 111246253
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193680
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350505
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532070
1-(3-cyclopentylpropyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111946466
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-(4-cyclopentylbutyl)-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111608667
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624893

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide (CID 111892000) is 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(C(C)(C)C)cc1)NCc1nccn1C(F)F.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QWGSPSYIMRQTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N5.HI/c1-19(2,3)15-7-5-14(6-8-15)9-10-24-18(22-4)25-13-16-23-11-12-26(16)17(20)21;/h5-8,11-12,17H,9-10,13H2,1-4H3,(H2,22,24,25);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 491.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111892000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).