1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide

C20H30IN5O — CID 111189959

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H29N5O.HI/c1-2-21-20(24-17-6-10-19(26)11-7-17)22-14-12-16-4-8-18(9-5-16)25-15-3-13-23-25;/h3-5,8-9,13,15,17,19,26H,2,6-7,10-12,14H2,1H3,(H2,21,22,24);1H
InChIKeyGUSGLVPRXQPVNJ-UHFFFAOYSA-N
MW483.40 g/mol
LogP2.89
Rot. Bonds6

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

1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111189959) has the molecular formula C20H30IN5O and a molecular weight of 483.40 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111189959
Molecular FormulaC20H30IN5O
Molecular Weight483.40 g/mol
Exact Mass483.15
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(-n2cccn2)cc1)NC1CCC(O)CC1.I
InChIInChI=1S/C20H29N5O.HI/c1-2-21-20(24-17-6-10-19(26)11-7-17)22-14-12-16-4-8-18(9-5-16)25-15-3-13-23-25;/h3-5,8-9,13,15,17,19,26H,2,6-7,10-12,14H2,1H3,(H2,21,22,24);1H
InChIKeyGUSGLVPRXQPVNJ-UHFFFAOYSA-N
XLogP2.89
TPSA74.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.40
LogP ≤ 52.89
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-2-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111863855
1-ethyl-3-prop-2-enyl-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 136926052
methyl 4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]benzoate;hydroiodide
CID 111190193
1-ethyl-2-(2-hydroxyethyl)-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111998868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-[2-(4-butoxyphenyl)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190812
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-[4-(2-methylpropoxy)phenyl]ethyl]guanidine
CID 111978967
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-cyclopentyl-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111790963
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-cyclopropyl-3-ethyl-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 110988940
N-cyclopropyl-2-[4-[2-[[ethylamino-[(4-hydroxycyclohexyl)amino]methylidene]amino]ethyl]phenoxy]acetamide
CID 111190628

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide (CID 111189959) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ccc(-n2cccn2)cc1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is GUSGLVPRXQPVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O.HI/c1-2-21-20(24-17-6-10-19(26)11-7-17)22-14-12-16-4-8-18(9-5-16)25-15-3-13-23-25;/h3-5,8-9,13,15,17,19,26H,2,6-7,10-12,14H2,1H3,(H2,21,22,24);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 483.40 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111189959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).