1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

C13H24IN5O — CID 111189957

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC1CCC(O)CC1.I
InChIInChI=1S/C13H23N5O.HI/c1-2-14-13(15-9-11-7-8-16-18-11)17-10-3-5-12(19)6-4-10;/h7-8,10,12,19H,2-6,9H2,1H3,(H,16,18)(H2,14,15,17);1H
InChIKeyAWGBKAKBSNDTHP-UHFFFAOYSA-N
MW393.27 g/mol
LogP1.39
Rot. Bonds4

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (PubChem CID 111189957) has the molecular formula C13H24IN5O and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
PubChem CID111189957
Molecular FormulaC13H24IN5O
Molecular Weight393.27 g/mol
Exact Mass393.10
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccn[nH]1)NC1CCC(O)CC1.I
InChIInChI=1S/C13H23N5O.HI/c1-2-14-13(15-9-11-7-8-16-18-11)17-10-3-5-12(19)6-4-10;/h7-8,10,12,19H,2-6,9H2,1H3,(H,16,18)(H2,14,15,17);1H
InChIKeyAWGBKAKBSNDTHP-UHFFFAOYSA-N
XLogP1.39
TPSA85.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-(1-propylpiperidin-4-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111019636
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190887
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111189457
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
2-[(2-bromo-5-fluorophenyl)methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189999
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111190364
1-ethyl-3-(6-methylheptan-2-yl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111173586
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111189421

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide (CID 111189957) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccn[nH]1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
The InChIKey is AWGBKAKBSNDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O.HI/c1-2-14-13(15-9-11-7-8-16-18-11)17-10-3-5-12(19)6-4-10;/h7-8,10,12,19H,2-6,9H2,1H3,(H,16,18)(H2,14,15,17);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide has a molecular weight of 393.27 g/mol, XLogP of 1.39, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111189957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).