1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine

C20H33N3O2S — CID 111190208

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)NC1CCC(O)CC1
InChIInChI=1S/C20H33N3O2S/c1-4-21-20(23-16-9-11-17(24)12-10-16)22-13-15(2)14-26-19-8-6-5-7-18(19)25-3/h5-8,15-17,24H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyYOWQVAODYGIVES-UHFFFAOYSA-N
MW379.57 g/mol
LogP3.28
Rot. Bonds8

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine (PubChem CID 111190208) has the molecular formula C20H33N3O2S and a molecular weight of 379.57 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
PubChem CID111190208
Molecular FormulaC20H33N3O2S
Molecular Weight379.57 g/mol
Exact Mass379.23
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)CSc1ccccc1OC)NC1CCC(O)CC1
InChIInChI=1S/C20H33N3O2S/c1-4-21-20(23-16-9-11-17(24)12-10-16)22-13-15(2)14-26-19-8-6-5-7-18(19)25-3/h5-8,15-17,24H,4,9-14H2,1-3H3,(H2,21,22,23)
InChIKeyYOWQVAODYGIVES-UHFFFAOYSA-N
XLogP3.28
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.57
LogP ≤ 53.28
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'}

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Related Compounds

1-(cyclopropylmethyl)-3-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine
CID 111868772
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-ethyl-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3-(3-methoxypropyl)guanidine
CID 110976251
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111189715
1-ethyl-3-(4-hydroxycyclohexyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111189172
2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189618
N-ethyl-N'-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956557
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(2-propan-2-ylphenoxy)ethyl]guanidine
CID 111979179
1-ethyl-2-[2-(2-fluorophenyl)sulfanylethyl]-3-(4-hydroxycyclohexyl)guanidine
CID 111979005
2-(3,3-diphenylpropyl)-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190741
1-ethyl-3-(4-hydroxycyclohexyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111190094
1-cyclopropyl-2-(2,2-diphenylethyl)-3-ethylguanidine;hydroiodide
CID 110989018

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine (CID 111190208) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine is CCN/C(=N\CC(C)CSc1ccccc1OC)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine?
The InChIKey is YOWQVAODYGIVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S/c1-4-21-20(23-16-9-11-17(24)12-10-16)22-13-15(2)14-26-19-8-6-5-7-18(19)25-3/h5-8,15-17,24H,4,9-14H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine has a molecular weight of 379.57 g/mol, XLogP of 3.28, 8 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-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]guanidine is sourced from PubChem (CID 111190208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).