1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide

C13H24IN5O — CID 119141972

IUPAC1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cnn(C)c1)NC1CC1C.I
InChIInChI=1S/C13H23N5O.HI/c1-4-14-13(17-11-5-9(11)2)15-7-12(19)10-6-16-18(3)8-10;/h6,8-9,11-12,19H,4-5,7H2,1-3H3,(H2,14,15,17);1H
InChIKeyDBTYSQPBHHWYAM-UHFFFAOYSA-N
MW393.27 g/mol
LogP1.03
Rot. Bonds5

About 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide (PubChem CID 119141972) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
PubChem CID119141972
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC Name1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1cnn(C)c1)NC1CC1C.I
InChIInChI=1S/C13H23N5O.HI/c1-4-14-13(17-11-5-9(11)2)15-7-12(19)10-6-16-18(3)8-10;/h6,8-9,11-12,19H,4-5,7H2,1-3H3,(H2,14,15,17);1H
InChIKeyDBTYSQPBHHWYAM-UHFFFAOYSA-N
XLogP1.03
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.03
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

2-[2-(3,5-dichlorophenyl)-2-hydroxyethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 109492515
1-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 119161797
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(4-methylphenyl)propyl]guanidine;hydroiodide
CID 111622665
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109493183
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 119155537
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111962838
1-ethyl-3-(2-methylcyclopropyl)-2-[2-(1,2,4-triazol-1-yl)ethyl]guanidine
CID 119151747
1-cyclopropyl-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110988940
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111794891
1-ethyl-2-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 109494062
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]-1-ethyl-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111792877

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide (CID 119141972) is 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide is CCN/C(=N\CC(O)c1cnn(C)c1)NC1CC1C.I.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
The InChIKey is DBTYSQPBHHWYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.HI/c1-4-14-13(17-11-5-9(11)2)15-7-12(19)10-6-16-18(3)8-10;/h6,8-9,11-12,19H,4-5,7H2,1-3H3,(H2,14,15,17);1H.
What are the key properties of 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide?
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)ethyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide is sourced from PubChem (CID 119141972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).