1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

C22H41IN6 — CID 111292474

IUPAC1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C22H40N6.HI/c1-3-23-21(24-14-10-11-20-17-26-27(2)18-20)25-19-22(12-6-4-7-13-22)28-15-8-5-9-16-28;/h17-18H,3-16,19H2,1-2H3,(H2,23,24,25);1H
InChIKeyOFJQXULTKOWBQQ-UHFFFAOYSA-N
MW516.52 g/mol
LogP3.71
Rot. Bonds8

About 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111292474) has the molecular formula C22H41IN6 and a molecular weight of 516.52 g/mol. Its IUPAC name is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111292474
Molecular FormulaC22H41IN6
Molecular Weight516.52 g/mol
Exact Mass516.24
IUPAC Name1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCCCc1cnn(C)c1.I
InChIInChI=1S/C22H40N6.HI/c1-3-23-21(24-14-10-11-20-17-26-27(2)18-20)25-19-22(12-6-4-7-13-22)28-15-8-5-9-16-28;/h17-18H,3-16,19H2,1-2H3,(H2,23,24,25);1H
InChIKeyOFJQXULTKOWBQQ-UHFFFAOYSA-N
XLogP3.71
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292654
1-ethyl-2-[(1-methylpyrazol-4-yl)methyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine
CID 111292655
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 109477588
1-butyl-3-ethyl-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111497316
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557098
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111572708
2-(cyclopropylmethyl)-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111869810
1,3-diethyl-2-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 86777200
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111759805
1-ethyl-2-[3-(N-ethylanilino)propyl]-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111390102
1-ethyl-2-(2-methyl-2-methylsulfanylpropyl)-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111611110
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111132089

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111292474) is 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(N2CCCCC2)CCCCC1)NCCCc1cnn(C)c1.I.
What is the InChIKey of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is OFJQXULTKOWBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N6.HI/c1-3-23-21(24-14-10-11-20-17-26-27(2)18-20)25-19-22(12-6-4-7-13-22)28-15-8-5-9-16-28;/h17-18H,3-16,19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 516.52 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111292474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).