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

C19H27F3IN5O — CID 109464525

IUPAC1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(CC)Oc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H26F3N5O.HI/c1-4-16(28-17-8-6-7-15(9-17)19(20,21)22)12-25-18(23-5-2)24-10-14-11-26-27(3)13-14;/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H2,23,24,25);1H
InChIKeyUWXPHFMBWXIFHA-UHFFFAOYSA-N
MW525.36 g/mol
LogP3.97
Rot. Bonds8

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

1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (PubChem CID 109464525) has the molecular formula C19H27F3IN5O and a molecular weight of 525.36 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
PubChem CID109464525
Molecular FormulaC19H27F3IN5O
Molecular Weight525.36 g/mol
Exact Mass525.12
IUPAC Name1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cnn(C)c1)NCC(CC)Oc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C19H26F3N5O.HI/c1-4-16(28-17-8-6-7-15(9-17)19(20,21)22)12-25-18(23-5-2)24-10-14-11-26-27(3)13-14;/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H2,23,24,25);1H
InChIKeyUWXPHFMBWXIFHA-UHFFFAOYSA-N
XLogP3.97
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.36
LogP ≤ 53.97
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-ethyl-2-[(2-methylpyrazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464652
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464648
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
1-ethyl-2-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide
CID 109464619
1-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine
CID 109464606
1-ethyl-3-[(3-fluorophenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111551547
N-methyl-2-[3-(trifluoromethyl)phenoxy]butan-1-amine
CID 62456852
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493532
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111980192
1-ethyl-3-(2-methyl-2-phenylpropyl)-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111551678
1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111655887

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide (CID 109464525) is 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is CCN/C(=N\Cc1cnn(C)c1)NCC(CC)Oc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
The InChIKey is UWXPHFMBWXIFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O.HI/c1-4-16(28-17-8-6-7-15(9-17)19(20,21)22)12-25-18(23-5-2)24-10-14-11-26-27(3)13-14;/h6-9,11,13,16H,4-5,10,12H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide has a molecular weight of 525.36 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[2-[3-(trifluoromethyl)phenoxy]butyl]guanidine;hydroiodide is sourced from PubChem (CID 109464525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).