1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine

C19H33N5O3S — CID 109478097

IUPAC1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C19H33N5O3S/c1-2-21-18(23-16-19(10-14-25)8-4-3-5-9-19)22-12-13-24-28(26,27)17-7-6-11-20-15-17/h6-7,11,15,24-25H,2-5,8-10,12-14,16H2,1H3,(H2,21,22,23)
InChIKeyACBJPWOVLWRUKN-UHFFFAOYSA-N
MW411.57 g/mol
LogP1.25
Rot. Bonds10

About 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine

1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine (PubChem CID 109478097) has the molecular formula C19H33N5O3S and a molecular weight of 411.57 g/mol. Its IUPAC name is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
PubChem CID109478097
Molecular FormulaC19H33N5O3S
Molecular Weight411.57 g/mol
Exact Mass411.23
IUPAC Name1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine
SMILESCCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccnc1
InChIInChI=1S/C19H33N5O3S/c1-2-21-18(23-16-19(10-14-25)8-4-3-5-9-19)22-12-13-24-28(26,27)17-7-6-11-20-15-17/h6-7,11,15,24-25H,2-5,8-10,12-14,16H2,1H3,(H2,21,22,23)
InChIKeyACBJPWOVLWRUKN-UHFFFAOYSA-N
XLogP1.25
TPSA115.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477540
1-[2-[(2,5-dimethylphenyl)sulfonylamino]ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109476551
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-(2-methylsulfonylethyl)guanidine
CID 109476563
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109476892
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-propylguanidine
CID 109477756
N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109476891
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477172
4-chloro-N-[2-[[N-ethyl-N'-[[1-(2-hydroxyethyl)cyclohexyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 109476549
1-butyl-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477971
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 109478212
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]guanidine
CID 109477065
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2-nitroanilino)ethyl]guanidine
CID 109477602

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine (CID 109478097) is 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine is CCN/C(=N\CC1(CCO)CCCCC1)NCCNS(=O)(=O)c1cccnc1.
What is the InChIKey of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine?
The InChIKey is ACBJPWOVLWRUKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S/c1-2-21-18(23-16-19(10-14-25)8-4-3-5-9-19)22-12-13-24-28(26,27)17-7-6-11-20-15-17/h6-7,11,15,24-25H,2-5,8-10,12-14,16H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine?
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine has a molecular weight of 411.57 g/mol, XLogP of 1.25, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(pyridin-3-ylsulfonylamino)ethyl]guanidine is sourced from PubChem (CID 109478097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).