1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine

C15H25ClN4O2S — CID 109390978

IUPAC1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(Cl)nc1
InChIInChI=1S/C15H25ClN4O2S/c1-5-17-14(20-11-15(2,3)23(4,21)22)18-9-8-12-6-7-13(16)19-10-12/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,20)
InChIKeyYFXZLYVSFYRONH-UHFFFAOYSA-N
MW360.91 g/mol
LogP1.66
Rot. Bonds7

About 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine

1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 109390978) has the molecular formula C15H25ClN4O2S and a molecular weight of 360.91 g/mol. Its IUPAC name is 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID109390978
Molecular FormulaC15H25ClN4O2S
Molecular Weight360.91 g/mol
Exact Mass360.14
IUPAC Name1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(Cl)nc1
InChIInChI=1S/C15H25ClN4O2S/c1-5-17-14(20-11-15(2,3)23(4,21)22)18-9-8-12-6-7-13(16)19-10-12/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,20)
InChIKeyYFXZLYVSFYRONH-UHFFFAOYSA-N
XLogP1.66
TPSA83.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.91
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111966965
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
1-[2-(3-chlorophenyl)ethyl]-2-[(6-chloro-3-pyridinyl)methyl]-3-ethylguanidine
CID 111357504
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111196350
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-methylpropyl)guanidine
CID 111967005
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
CID 111783210
2-[(6-chloro-3-pyridinyl)methyl]-1-[3-[di(propan-2-yl)amino]propyl]-3-ethylguanidine;hydroiodide
CID 111692007

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 109390978) is 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(Cl)nc1.
What is the InChIKey of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is YFXZLYVSFYRONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25ClN4O2S/c1-5-17-14(20-11-15(2,3)23(4,21)22)18-9-8-12-6-7-13(16)19-10-12/h6-7,10H,5,8-9,11H2,1-4H3,(H2,17,18,20).
What are the key properties of 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 360.91 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 109390978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).