2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C18H29F3IN5O — CID 111042380

IUPAC2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C)CC1.I
InChIInChI=1S/C18H28F3N5O.HI/c1-13(2)16(26-10-8-25(3)9-11-26)12-23-17(22)24-14-4-6-15(7-5-14)27-18(19,20)21;/h4-7,13,16H,8-12H2,1-3H3,(H3,22,23,24);1H
InChIKeyCVSSJPZKEQPBML-UHFFFAOYSA-N
MW515.36 g/mol
LogP3.20
Rot. Bonds6

About 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111042380) has the molecular formula C18H29F3IN5O and a molecular weight of 515.36 g/mol. Its IUPAC name is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111042380
Molecular FormulaC18H29F3IN5O
Molecular Weight515.36 g/mol
Exact Mass515.14
IUPAC Name2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESCC(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C)CC1.I
InChIInChI=1S/C18H28F3N5O.HI/c1-13(2)16(26-10-8-25(3)9-11-26)12-23-17(22)24-14-4-6-15(7-5-14)27-18(19,20)21;/h4-7,13,16H,8-12H2,1-3H3,(H3,22,23,24);1H
InChIKeyCVSSJPZKEQPBML-UHFFFAOYSA-N
XLogP3.20
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.36
LogP ≤ 53.20
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

2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111042416
2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111056062
2-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
2-(2-pyrrolidin-1-ylbutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111055118
2-[2-(4-methylpiperidin-1-yl)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086037
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[(1-methylpyrrolidin-3-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111065345
1-(4-methylphenyl)-2-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111042523
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111034774
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[(4-methylmorpholin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111091294

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111042380) is 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is CC(C)C(C/N=C(\N)Nc1ccc(OC(F)(F)F)cc1)N1CCN(C)CC1.I.
What is the InChIKey of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is CVSSJPZKEQPBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5O.HI/c1-13(2)16(26-10-8-25(3)9-11-26)12-23-17(22)24-14-4-6-15(7-5-14)27-18(19,20)21;/h4-7,13,16H,8-12H2,1-3H3,(H3,22,23,24);1H.
What are the key properties of 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 515.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111042380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).