1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine

C21H29N3O2S — CID 111979489

IUPAC1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CCC(O)CC1
InChIInChI=1S/C21H29N3O2S/c1-3-22-21(24-17-6-8-18(25)9-7-17)23-13-20-12-16(14-27-20)15-4-10-19(26-2)11-5-15/h4-5,10-12,14,17-18,25H,3,6-9,13H2,1-2H3,(H2,22,23,24)
InChIKeyNFEBPOVYJSSDFL-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.78
Rot. Bonds6

About 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine

1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine (PubChem CID 111979489) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine
PubChem CID111979489
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CCC(O)CC1
InChIInChI=1S/C21H29N3O2S/c1-3-22-21(24-17-6-8-18(25)9-7-17)23-13-20-12-16(14-27-20)15-4-10-19(26-2)11-5-15/h4-5,10-12,14,17-18,25H,3,6-9,13H2,1-2H3,(H2,22,23,24)
InChIKeyNFEBPOVYJSSDFL-UHFFFAOYSA-N
XLogP3.78
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.78
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-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine;hydroiodide
CID 111966690
1-ethyl-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 111966660
1-cyclopropyl-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110988618
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111189936
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methoxyphenyl)methyl]guanidine
CID 111189862
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(4-methylphenyl)methyl]guanidine
CID 111190744
1-ethyl-3-(4-hydroxycyclohexyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111189463
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111189227
1-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111190151
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111189454
1-cyclopropyl-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 110988653
2-benzyl-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111190104

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine (CID 111979489) is 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine is CCN/C(=N\Cc1cc(-c2ccc(OC)cc2)cs1)NC1CCC(O)CC1.
What is the InChIKey of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine?
The InChIKey is NFEBPOVYJSSDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-22-21(24-17-6-8-18(25)9-7-17)23-13-20-12-16(14-27-20)15-4-10-19(26-2)11-5-15/h4-5,10-12,14,17-18,25H,3,6-9,13H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine?
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine has a molecular weight of 387.55 g/mol, XLogP of 3.78, 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-[[4-(4-methoxyphenyl)thiophen-2-yl]methyl]guanidine is sourced from PubChem (CID 111979489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).