1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C20H40N4O2S — CID 109482486

IUPAC1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1
InChIInChI=1S/C20H40N4O2S/c1-4-21-20(23-17(2)10-11-18-8-6-5-7-9-18)22-16-19-12-14-24(15-13-19)27(3,25)26/h17-19H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyHAHIYQAJOBEPOG-UHFFFAOYSA-N
MW400.63 g/mol
LogP2.96
Rot. Bonds8

About 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109482486) has the molecular formula C20H40N4O2S and a molecular weight of 400.63 g/mol. Its IUPAC name is 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109482486
Molecular FormulaC20H40N4O2S
Molecular Weight400.63 g/mol
Exact Mass400.29
IUPAC Name1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1
InChIInChI=1S/C20H40N4O2S/c1-4-21-20(23-17(2)10-11-18-8-6-5-7-9-18)22-16-19-12-14-24(15-13-19)27(3,25)26/h17-19H,4-16H2,1-3H3,(H2,21,22,23)
InChIKeyHAHIYQAJOBEPOG-UHFFFAOYSA-N
XLogP2.96
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.63
LogP ≤ 52.96
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-(5-methylhexan-2-yl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111204026
1-(4-cyclohexylbutan-2-yl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 109482483
1-cyclopentyl-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110990936
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111415245
2-[[(4-cyclohexylbutan-2-ylamino)-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 109482625
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109482386
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(1-naphthalen-2-ylethyl)guanidine
CID 111321824
1-ethyl-3-(4-hydroxycyclohexyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111190355
1-ethyl-3-hexyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111160966
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111324123
1-ethyl-3-(3-methoxypropyl)-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110974734
1,3-diethyl-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111118200

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109482486) is 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC(C)CCC1CCCCC1.
What is the InChIKey of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is HAHIYQAJOBEPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N4O2S/c1-4-21-20(23-17(2)10-11-18-8-6-5-7-9-18)22-16-19-12-14-24(15-13-19)27(3,25)26/h17-19H,4-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 400.63 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexylbutan-2-yl)-3-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109482486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).