2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

C20H38IN5O — CID 109406435

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(C)CCCCC1O.I
InChIInChI=1S/C20H37N5O.HI/c1-6-16-15(17(7-2)25(5)24-16)13-22-19(21-8-3)23-14-20(4)12-10-9-11-18(20)26;/h18,26H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXOTMPCXHISYYTM-UHFFFAOYSA-N
MW491.46 g/mol
LogP3.16
Rot. Bonds7

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 109406435) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID109406435
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(C)CCCCC1O.I
InChIInChI=1S/C20H37N5O.HI/c1-6-16-15(17(7-2)25(5)24-16)13-22-19(21-8-3)23-14-20(4)12-10-9-11-18(20)26;/h18,26H,6-14H2,1-5H3,(H2,21,22,23);1H
InChIKeyXOTMPCXHISYYTM-UHFFFAOYSA-N
XLogP3.16
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
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-(2-cycloheptyloxyethyl)-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403742
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109431434
1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111789750
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 109404138
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 109401316
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109407151
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109404000
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109404086
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
N-tert-butyl-2-[[ethylamino-[(2-hydroxy-1-methylcyclohexyl)methylamino]methylidene]amino]acetamide
CID 111789966

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide (CID 109406435) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCC1(C)CCCCC1O.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is XOTMPCXHISYYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-6-16-15(17(7-2)25(5)24-16)13-22-19(21-8-3)23-14-20(4)12-10-9-11-18(20)26;/h18,26H,6-14H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109406435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).