1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

C18H36IN5O — CID 111712409

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C18H35N5O.HI/c1-5-8-17(9-12-24)14-21-18(19-6-2)20-10-7-11-23-16(4)13-15(3)22-23;/h13,17,24H,5-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyGALBOICTMLEHSD-UHFFFAOYSA-N
MW465.42 g/mol
LogP2.86
Rot. Bonds11

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (PubChem CID 111712409) has the molecular formula C18H36IN5O and a molecular weight of 465.42 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
PubChem CID111712409
Molecular FormulaC18H36IN5O
Molecular Weight465.42 g/mol
Exact Mass465.20
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
SMILESCCCC(CCO)C/N=C(\NCC)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C18H35N5O.HI/c1-5-8-17(9-12-24)14-21-18(19-6-2)20-10-7-11-23-16(4)13-15(3)22-23;/h13,17,24H,5-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyGALBOICTMLEHSD-UHFFFAOYSA-N
XLogP2.86
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 52.86
H-Bond Donors ≤ 53
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-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-ethylbutyl)guanidine
CID 111778581
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179237
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)guanidine
CID 111281015
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111711882
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 111279939
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111712792
1-ethyl-2-[2-(2-hydroxyethyl)pentyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111713140
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)guanidine
CID 111278743
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111837533
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-methoxyethyl]guanidine
CID 111713928
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111278610
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide (CID 111712409) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is CCCC(CCO)C/N=C(\NCC)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
The InChIKey is GALBOICTMLEHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O.HI/c1-5-8-17(9-12-24)14-21-18(19-6-2)20-10-7-11-23-16(4)13-15(3)22-23;/h13,17,24H,5-12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide has a molecular weight of 465.42 g/mol, XLogP of 2.86, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide is sourced from PubChem (CID 111712409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).