1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C20H32IN5O — CID 111712762

IUPAC1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C20H31N5O.HI/c1-3-6-17(11-14-26)15-22-20(21-4-2)23-16-18-7-9-19(10-8-18)25-13-5-12-24-25;/h5,7-10,12-13,17,26H,3-4,6,11,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFNKTZCSMGOQOQH-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.34
Rot. Bonds10

About 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111712762) has the molecular formula C20H32IN5O and a molecular weight of 485.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111712762
Molecular FormulaC20H32IN5O
Molecular Weight485.41 g/mol
Exact Mass485.17
IUPAC Name1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCC(CCO)CN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C20H31N5O.HI/c1-3-6-17(11-14-26)15-22-20(21-4-2)23-16-18-7-9-19(10-8-18)25-13-5-12-24-25;/h5,7-10,12-13,17,26H,3-4,6,11,14-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyFNKTZCSMGOQOQH-UHFFFAOYSA-N
XLogP3.34
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.34
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-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111712285
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-(2-hydroxyethyl)pentyl]guanidine
CID 111712823
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712754
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111713100
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111713170
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712056
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111713047
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-3-(furan-2-ylmethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 110937811

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111712762) is 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCCC(CCO)CN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I.
What is the InChIKey of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FNKTZCSMGOQOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O.HI/c1-3-6-17(11-14-26)15-22-20(21-4-2)23-16-18-7-9-19(10-8-18)25-13-5-12-24-25;/h5,7-10,12-13,17,26H,3-4,6,11,14-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111712762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).