2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

C20H32ClN3OS — CID 109440285

IUPAC2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1Cl)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32ClN3OS/c1-3-22-20(23-14-8-10-16-9-5-6-13-19(16)21)24-17-11-7-12-18(15-17)26(25)4-2/h5-6,9,13,17-18H,3-4,7-8,10-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyANKVIGYJLKUAEJ-UHFFFAOYSA-N
MW398.02 g/mol
LogP3.91
Rot. Bonds8

About 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine

2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (PubChem CID 109440285) has the molecular formula C20H32ClN3OS and a molecular weight of 398.02 g/mol. Its IUPAC name is 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.

Molecular Properties

Compound Name2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
PubChem CID109440285
Molecular FormulaC20H32ClN3OS
Molecular Weight398.02 g/mol
Exact Mass397.20
IUPAC Name2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
SMILESCCN/C(=N\CCCc1ccccc1Cl)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32ClN3OS/c1-3-22-20(23-14-8-10-16-9-5-6-13-19(16)21)24-17-11-7-12-18(15-17)26(25)4-2/h5-6,9,13,17-18H,3-4,7-8,10-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyANKVIGYJLKUAEJ-UHFFFAOYSA-N
XLogP3.91
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.02
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(1H-indol-3-yl)propyl]guanidine
CID 109440287
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
2-chloro-N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]benzamide;hydroiodide
CID 109438672
1-[2-(2-chlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109436859
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 109440408
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine
CID 109440421
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(3-indol-1-ylpropyl)guanidine;hydroiodide
CID 109440420
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine
CID 109437949
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 109437948
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-nitrophenyl)methyl]guanidine
CID 109438587

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The IUPAC name of 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine (CID 109440285) is 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine.
What is the SMILES notation for 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The canonical SMILES for 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is CCN/C(=N\CCCc1ccccc1Cl)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
The InChIKey is ANKVIGYJLKUAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3OS/c1-3-22-20(23-14-8-10-16-9-5-6-13-19(16)21)24-17-11-7-12-18(15-17)26(25)4-2/h5-6,9,13,17-18H,3-4,7-8,10-12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine?
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine has a molecular weight of 398.02 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine is sourced from PubChem (CID 109440285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).