1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine

C18H29N3O2S — CID 111529873

IUPAC1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC1CCC(SC)C1
InChIInChI=1S/C18H29N3O2S/c1-4-19-18(21-14-8-9-15(12-14)24-3)20-11-10-13-6-5-7-16(23-2)17(13)22/h5-7,14-15,22H,4,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyXHDVRBXRTKCIKU-UHFFFAOYSA-N
MW351.52 g/mol
LogP2.78
Rot. Bonds7

About 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine

1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine (PubChem CID 111529873) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
PubChem CID111529873
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine
SMILESCCN/C(=N\CCc1cccc(OC)c1O)NC1CCC(SC)C1
InChIInChI=1S/C18H29N3O2S/c1-4-19-18(21-14-8-9-15(12-14)24-3)20-11-10-13-6-5-7-16(23-2)17(13)22/h5-7,14-15,22H,4,8-12H2,1-3H3,(H2,19,20,21)
InChIKeyXHDVRBXRTKCIKU-UHFFFAOYSA-N
XLogP2.78
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 52.78
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-cyclopropyl-3-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 110989120
2-[2-(2-ethoxyphenyl)ethyl]-1-ethyl-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530869
1-ethyl-2-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529083
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111529862
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111527898
1-ethyl-3-(3-methylsulfanylcyclopentyl)-2-(2-phenoxyethyl)guanidine
CID 111529147
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111991877
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530261
1-ethyl-2-[(6-methoxy-2-pyridinyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529456
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111528549
methyl 5-[[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]methyl]-2-methoxybenzoate
CID 111530379
1-ethyl-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111529067

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The IUPAC name of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine (CID 111529873) is 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine is CCN/C(=N\CCc1cccc(OC)c1O)NC1CCC(SC)C1.
What is the InChIKey of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
The InChIKey is XHDVRBXRTKCIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-4-19-18(21-14-8-9-15(12-14)24-3)20-11-10-13-6-5-7-16(23-2)17(13)22/h5-7,14-15,22H,4,8-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine?
1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine has a molecular weight of 351.52 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-3-(3-methylsulfanylcyclopentyl)guanidine is sourced from PubChem (CID 111529873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).