1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H26F3IN6 — CID 111798521

IUPAC1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C18H25F3N6.HI/c1-22-17(23-9-13-5-7-15(8-6-13)18(19,20)21)24-11-16(26(2)3)14-10-25-27(4)12-14;/h5-8,10,12,16H,9,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyBNYODMITMGBTTC-UHFFFAOYSA-N
MW510.35 g/mol
LogP3.02
Rot. Bonds6

About 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111798521) has the molecular formula C18H26F3IN6 and a molecular weight of 510.35 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111798521
Molecular FormulaC18H26F3IN6
Molecular Weight510.35 g/mol
Exact Mass510.12
IUPAC Name1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1cnn(C)c1)N(C)C.I
InChIInChI=1S/C18H25F3N6.HI/c1-22-17(23-9-13-5-7-15(8-6-13)18(19,20)21)24-11-16(26(2)3)14-10-25-27(4)12-14;/h5-8,10,12,16H,9,11H2,1-4H3,(H2,22,23,24);1H
InChIKeyBNYODMITMGBTTC-UHFFFAOYSA-N
XLogP3.02
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.35
LogP ≤ 53.02
H-Bond Donors ≤ 52
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-benzyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790134
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111794999
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 111790752
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464606
1-[(2,4-dichlorophenyl)methyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793411
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111793883
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111795378
1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111793716
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-methylguanidine
CID 111795489
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769441
1-cyclohexyl-3-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methylguanidine
CID 111790294
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420934

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111798521) is 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCC(c1cnn(C)c1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is BNYODMITMGBTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6.HI/c1-22-17(23-9-13-5-7-15(8-6-13)18(19,20)21)24-11-16(26(2)3)14-10-25-27(4)12-14;/h5-8,10,12,16H,9,11H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 510.35 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111798521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).