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

C22H44IN5S — CID 111996034

IUPAC1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCCC(SC)C1.I
InChIInChI=1S/C22H43N5S.HI/c1-4-23-21(25-19-9-8-10-20(17-19)28-3)24-18-22(11-15-26(2)16-12-22)27-13-6-5-7-14-27;/h19-20H,4-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyKTZAVDYIZZEFJW-UHFFFAOYSA-N
MW537.60 g/mol
LogP3.78
Rot. Bonds6

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

1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide (PubChem CID 111996034) has the molecular formula C22H44IN5S and a molecular weight of 537.60 g/mol. Its IUPAC name is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
PubChem CID111996034
Molecular FormulaC22H44IN5S
Molecular Weight537.60 g/mol
Exact Mass537.24
IUPAC Name1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCCC(SC)C1.I
InChIInChI=1S/C22H43N5S.HI/c1-4-23-21(25-19-9-8-10-20(17-19)28-3)24-18-22(11-15-26(2)16-12-22)27-13-6-5-7-14-27;/h19-20H,4-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyKTZAVDYIZZEFJW-UHFFFAOYSA-N
XLogP3.78
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.60
LogP ≤ 53.78
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-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111982455
1-ethyl-3-(3-methylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111991542
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109437162
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111990922
2-methyl-1-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111982456
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111497716
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-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-2-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111530736
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497918
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528736

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide (CID 111996034) is 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCN(C)CC1)NC1CCCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
The InChIKey is KTZAVDYIZZEFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5S.HI/c1-4-23-21(25-19-9-8-10-20(17-19)28-3)24-18-22(11-15-26(2)16-12-22)27-13-6-5-7-14-27;/h19-20H,4-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide?
1-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-3-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide has a molecular weight of 537.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methylsulfanylcyclohexyl)guanidine;hydroiodide is sourced from PubChem (CID 111996034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).