1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

C23H32N4O3S — CID 111614773

IUPAC1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C23H32N4O3S/c1-24-23(25-15-14-18-8-11-21(12-9-18)31(2,28)29)27-17-19-10-13-22(26-16-19)30-20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15,17H2,1-2H3,(H2,24,25,27)
InChIKeyIUUNEWVGEPDYOI-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.10
Rot. Bonds8

About 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine

1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (PubChem CID 111614773) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
PubChem CID111614773
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(OC2CCCCC2)nc1
InChIInChI=1S/C23H32N4O3S/c1-24-23(25-15-14-18-8-11-21(12-9-18)31(2,28)29)27-17-19-10-13-22(26-16-19)30-20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15,17H2,1-2H3,(H2,24,25,27)
InChIKeyIUUNEWVGEPDYOI-UHFFFAOYSA-N
XLogP3.10
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111213717
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111354416
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415686
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111628868
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111607886
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111280177
1-cyclopentyl-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111791010
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201134
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111904706
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-3-[3-(furan-2-ylmethoxy)propyl]-2-methylguanidine
CID 111399179
1-[(6-cyclopentyloxy-3-pyridinyl)methyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898018

Frequently Asked Questions

What is the IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The IUPAC name of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine (CID 111614773) is 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is C/N=C(/NCCc1ccc(S(C)(=O)=O)cc1)NCc1ccc(OC2CCCCC2)nc1.
What is the InChIKey of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
The InChIKey is IUUNEWVGEPDYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-24-23(25-15-14-18-8-11-21(12-9-18)31(2,28)29)27-17-19-10-13-22(26-16-19)30-20-6-4-3-5-7-20/h8-13,16,20H,3-7,14-15,17H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine?
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine has a molecular weight of 444.60 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine is sourced from PubChem (CID 111614773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).