1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C22H36F3IN6 — CID 111774329

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I
InChIInChI=1S/C22H35F3N6.HI/c1-4-30-9-5-6-19(30)16-28-21(26-2)27-15-17-14-18(22(23,24)25)7-8-20(17)31-12-10-29(3)11-13-31;/h7-8,14,19H,4-6,9-13,15-16H2,1-3H3,(H2,26,27,28);1H
InChIKeyWOMQNBVVCHKLDK-UHFFFAOYSA-N
MW568.47 g/mol
LogP3.22
Rot. Bonds6

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111774329) has the molecular formula C22H36F3IN6 and a molecular weight of 568.47 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111774329
Molecular FormulaC22H36F3IN6
Molecular Weight568.47 g/mol
Exact Mass568.20
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I
InChIInChI=1S/C22H35F3N6.HI/c1-4-30-9-5-6-19(30)16-28-21(26-2)27-15-17-14-18(22(23,24)25)7-8-20(17)31-12-10-29(3)11-13-31;/h7-8,14,19H,4-6,9-13,15-16H2,1-3H3,(H2,26,27,28);1H
InChIKeyWOMQNBVVCHKLDK-UHFFFAOYSA-N
XLogP3.22
TPSA46.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.47
LogP ≤ 53.22
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-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111773649
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111772210
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111262878
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111262879
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111772301
1-[(2,5-difluorophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111783554
N-[2-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111260723
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111261579
2-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420780
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111262789
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111262732

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111774329) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN1CCCC1CN/C(=N\C)NCc1cc(C(F)(F)F)ccc1N1CCN(C)CC1.I.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WOMQNBVVCHKLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35F3N6.HI/c1-4-30-9-5-6-19(30)16-28-21(26-2)27-15-17-14-18(22(23,24)25)7-8-20(17)31-12-10-29(3)11-13-31;/h7-8,14,19H,4-6,9-13,15-16H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.47 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).