1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

C23H38N4O2S — CID 109438697

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H38N4O2S/c1-4-24-23(26-19-8-6-11-22(14-19)30(28)5-2)25-16-18-12-13-27(17-18)20-9-7-10-21(15-20)29-3/h7,9-10,15,18-19,22H,4-6,8,11-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyNBGNXBJLPQEDOD-UHFFFAOYSA-N
MW434.65 g/mol
LogP3.16
Rot. Bonds8

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 109438697) has the molecular formula C23H38N4O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID109438697
Molecular FormulaC23H38N4O2S
Molecular Weight434.65 g/mol
Exact Mass434.27
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C23H38N4O2S/c1-4-24-23(26-19-8-6-11-22(14-19)30(28)5-2)25-16-18-12-13-27(17-18)20-9-7-10-21(15-20)29-3/h7,9-10,15,18-19,22H,4-6,8,11-14,16-17H2,1-3H3,(H2,24,25,26)
InChIKeyNBGNXBJLPQEDOD-UHFFFAOYSA-N
XLogP3.16
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.65
LogP ≤ 53.16
H-Bond Donors ≤ 52
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-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109441448
1-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111529488
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109441423
1-butan-2-yl-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 110944522
1-cyclopentyl-3-ethyl-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110991739
N-[2-[[N-ethyl-N'-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927575
2-[2-(3-chlorophenoxy)ethyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109437348
1-(3-butoxypropyl)-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111239132
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylcyclohexyl)methyl]guanidine
CID 109439383
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111340741
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine
CID 111396487
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111393030

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine (CID 109438697) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(c2cccc(OC)c2)C1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is NBGNXBJLPQEDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O2S/c1-4-24-23(26-19-8-6-11-22(14-19)30(28)5-2)25-16-18-12-13-27(17-18)20-9-7-10-21(15-20)29-3/h7,9-10,15,18-19,22H,4-6,8,11-14,16-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 434.65 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 109438697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).