1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine

C23H37N3O2S — CID 109440941

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H37N3O2S/c1-3-24-22(26-20-11-8-12-21(17-20)29(27)4-2)25-18-23(13-15-28-16-14-23)19-9-6-5-7-10-19/h5-7,9-10,20-21H,3-4,8,11-18H2,1-2H3,(H2,24,25,26)
InChIKeyTXWILBXAHGGZGJ-UHFFFAOYSA-N
MW419.64 g/mol
LogP3.37
Rot. Bonds7

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 109440941) has the molecular formula C23H37N3O2S and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID109440941
Molecular FormulaC23H37N3O2S
Molecular Weight419.64 g/mol
Exact Mass419.26
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H37N3O2S/c1-3-24-22(26-20-11-8-12-21(17-20)29(27)4-2)25-18-23(13-15-28-16-14-23)19-9-6-5-7-10-19/h5-7,9-10,20-21H,3-4,8,11-18H2,1-2H3,(H2,24,25,26)
InChIKeyTXWILBXAHGGZGJ-UHFFFAOYSA-N
XLogP3.37
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 109439387
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 109438755
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 109439184
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 109438665
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439674
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 109437396
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 109440356

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine (CID 109440941) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\CC1(c2ccccc2)CCOCC1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is TXWILBXAHGGZGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2S/c1-3-24-22(26-20-11-8-12-21(17-20)29(27)4-2)25-18-23(13-15-28-16-14-23)19-9-6-5-7-10-19/h5-7,9-10,20-21H,3-4,8,11-18H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 419.64 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 109440941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).