1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C20H35N5OS — CID 109439087

IUPAC1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cn1
InChIInChI=1S/C20H35N5OS/c1-5-25(6-2)19-12-11-16(14-22-19)15-23-20(21-4)24-17-9-8-10-18(13-17)27(26)7-3/h11-12,14,17-18H,5-10,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyNTMPZTCTYVNVPT-UHFFFAOYSA-N
MW393.60 g/mol
LogP2.67
Rot. Bonds8

About 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109439087) has the molecular formula C20H35N5OS and a molecular weight of 393.60 g/mol. Its IUPAC name is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109439087
Molecular FormulaC20H35N5OS
Molecular Weight393.60 g/mol
Exact Mass393.26
IUPAC Name1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCN(CC)c1ccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cn1
InChIInChI=1S/C20H35N5OS/c1-5-25(6-2)19-12-11-16(14-22-19)15-23-20(21-4)24-17-9-8-10-18(13-17)27(26)7-3/h11-12,14,17-18H,5-10,13,15H2,1-4H3,(H2,21,23,24)
InChIKeyNTMPZTCTYVNVPT-UHFFFAOYSA-N
XLogP2.67
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.60
LogP ≤ 52.67
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-(3-ethylsulfinylcyclohexyl)-3-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 109441248
1-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439070
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 109436771
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 109438409
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 109439671
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109438345
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 109437700
1-(3-ethylsulfinylcyclohexyl)-3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440604
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 109441236
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109438271
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445

Frequently Asked Questions

What is the IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109439087) is 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCN(CC)c1ccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)cn1.
What is the InChIKey of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is NTMPZTCTYVNVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5OS/c1-5-25(6-2)19-12-11-16(14-22-19)15-23-20(21-4)24-17-9-8-10-18(13-17)27(26)7-3/h11-12,14,17-18H,5-10,13,15H2,1-4H3,(H2,21,23,24).
What are the key properties of 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 393.60 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-(diethylamino)-3-pyridinyl]methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109439087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).