1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

C18H28N4O3S — CID 111141971

IUPAC1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccnc(OC2CCCCC2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O3S/c1-19-18(22-15-8-10-26(23,24)13-15)21-12-14-7-9-20-17(11-14)25-16-5-3-2-4-6-16/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3,(H2,19,21,22)
InChIKeyOLXZNHIVLLIXFP-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.65
Rot. Bonds5

About 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine

1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (PubChem CID 111141971) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
PubChem CID111141971
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
SMILESC/N=C(\NCc1ccnc(OC2CCCCC2)c1)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H28N4O3S/c1-19-18(22-15-8-10-26(23,24)13-15)21-12-14-7-9-20-17(11-14)25-16-5-3-2-4-6-16/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3,(H2,19,21,22)
InChIKeyOLXZNHIVLLIXFP-UHFFFAOYSA-N
XLogP1.65
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.65
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-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(4-methylcyclohexyl)oxy-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111761034
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111142228
1-[(2-cyclobutyloxy-4-pyridinyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 86781351
1-(1,1-dioxothiolan-3-yl)-3-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-2-methylguanidine
CID 111140989
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977016
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376084
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110973205
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111895593
1-(1,1-dioxothiolan-3-yl)-3-[(6-methoxy-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111142999
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260178
4-[[[N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874044
1-[(2-cyclopentyloxy-4-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376083

Frequently Asked Questions

What is the IUPAC name of 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The IUPAC name of 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine (CID 111141971) is 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine.
What is the SMILES notation for 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The canonical SMILES for 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is C/N=C(\NCc1ccnc(OC2CCCCC2)c1)NC1CCS(=O)(=O)C1.
What is the InChIKey of 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
The InChIKey is OLXZNHIVLLIXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-19-18(22-15-8-10-26(23,24)13-15)21-12-14-7-9-20-17(11-14)25-16-5-3-2-4-6-16/h7,9,11,15-16H,2-6,8,10,12-13H2,1H3,(H2,19,21,22).
What are the key properties of 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine?
1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine has a molecular weight of 380.51 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine is sourced from PubChem (CID 111141971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).