1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C22H41F3IN5 — CID 111990922

IUPAC1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C22H40F3N5.HI/c1-3-26-20(28-19-9-7-18(8-10-19)22(23,24)25)27-17-21(11-15-29(2)16-12-21)30-13-5-4-6-14-30;/h18-19H,3-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyVIASJNPKRGONII-UHFFFAOYSA-N
MW559.50 g/mol
LogP4.23
Rot. Bonds5

About 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 111990922) has the molecular formula C22H41F3IN5 and a molecular weight of 559.50 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID111990922
Molecular FormulaC22H41F3IN5
Molecular Weight559.50 g/mol
Exact Mass559.24
IUPAC Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C22H40F3N5.HI/c1-3-26-20(28-19-9-7-18(8-10-19)22(23,24)25)27-17-21(11-15-29(2)16-12-21)30-13-5-4-6-14-30;/h18-19H,3-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyVIASJNPKRGONII-UHFFFAOYSA-N
XLogP4.23
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.50
LogP ≤ 54.23
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-ethyl-3-(3-methylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111991542
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982455
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
CID 111996034
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111991659
2-[4-[[N-ethyl-N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidin-1-yl]-N,N-dimethylacetamide
CID 111994955
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109437162
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111990219
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497918
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111497394
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989678

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 111990922) is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is VIASJNPKRGONII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40F3N5.HI/c1-3-26-20(28-19-9-7-18(8-10-19)22(23,24)25)27-17-21(11-15-29(2)16-12-21)30-13-5-4-6-14-30;/h18-19H,3-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 559.50 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 111990922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).