1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide

C22H30IN3O2 — CID 111189359

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-2-23-22(25-18-11-13-19(26)14-12-18)24-16-17-7-6-10-21(15-17)27-20-8-4-3-5-9-20;/h3-10,15,18-19,26H,2,11-14,16H2,1H3,(H2,23,24,25);1H
InChIKeyGPJDWBICZZLUKT-UHFFFAOYSA-N
MW495.41 g/mol
LogP4.46
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111189359) has the molecular formula C22H30IN3O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111189359
Molecular FormulaC22H30IN3O2
Molecular Weight495.41 g/mol
Exact Mass495.14
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NC1CCC(O)CC1.I
InChIInChI=1S/C22H29N3O2.HI/c1-2-23-22(25-18-11-13-19(26)14-12-18)24-16-17-7-6-10-21(15-17)27-20-8-4-3-5-9-20;/h3-10,15,18-19,26H,2,11-14,16H2,1H3,(H2,23,24,25);1H
InChIKeyGPJDWBICZZLUKT-UHFFFAOYSA-N
XLogP4.46
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.41
LogP ≤ 54.46
H-Bond Donors ≤ 53
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

2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111190261
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111190300
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
1-cyclopropyl-3-ethyl-2-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
CID 110988349
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190569
1-cyclopropyl-2-[[3-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 110988580
1-cyclopropyl-3-ethyl-2-[[3-(2-methylpropoxy)phenyl]methyl]guanidine
CID 110987932
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111190271
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide (CID 111189359) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Oc2ccccc2)c1)NC1CCC(O)CC1.I.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GPJDWBICZZLUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.HI/c1-2-23-22(25-18-11-13-19(26)14-12-18)24-16-17-7-6-10-21(15-17)27-20-8-4-3-5-9-20;/h3-10,15,18-19,26H,2,11-14,16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 495.41 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[(3-phenoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111189359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).