1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

C22H38N4OS — CID 109436953

IUPAC1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1
InChIInChI=1S/C22H38N4OS/c1-5-26(6-2)21(18-12-9-8-10-13-18)17-24-22(23-4)25-19-14-11-15-20(16-19)28(27)7-3/h8-10,12-13,19-21H,5-7,11,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyCVYMYEPZRKFKLB-UHFFFAOYSA-N
MW406.64 g/mol
LogP3.31
Rot. Bonds9

About 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine

1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (PubChem CID 109436953) has the molecular formula C22H38N4OS and a molecular weight of 406.64 g/mol. Its IUPAC name is 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
PubChem CID109436953
Molecular FormulaC22H38N4OS
Molecular Weight406.64 g/mol
Exact Mass406.28
IUPAC Name1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
SMILESCCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1
InChIInChI=1S/C22H38N4OS/c1-5-26(6-2)21(18-12-9-8-10-13-18)17-24-22(23-4)25-19-14-11-15-20(16-19)28(27)7-3/h8-10,12-13,19-21H,5-7,11,14-17H2,1-4H3,(H2,23,24,25)
InChIKeyCVYMYEPZRKFKLB-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.64
LogP ≤ 53.31
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-[2-(diethylamino)-2-(furan-2-yl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439680
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenylbutyl)guanidine;hydroiodide
CID 109437020
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-phenoxypropyl)guanidine
CID 109438161
1-(2-ethylbutyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440055
1-(2,2-difluoroethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109438875
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 109439594
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[2-(benzenesulfonamido)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437723
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 109437595
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-[(1-benzylcyclopropyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109440539

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The IUPAC name of 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine (CID 109436953) is 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is CCN(CC)C(CN/C(=N\C)NC1CCCC(S(=O)CC)C1)c1ccccc1.
What is the InChIKey of 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
The InChIKey is CVYMYEPZRKFKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4OS/c1-5-26(6-2)21(18-12-9-8-10-13-18)17-24-22(23-4)25-19-14-11-15-20(16-19)28(27)7-3/h8-10,12-13,19-21H,5-7,11,14-17H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine?
1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine has a molecular weight of 406.64 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)-2-phenylethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine is sourced from PubChem (CID 109436953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).