1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C18H37N5O4S — CID 111657412

IUPAC1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H37N5O4S/c1-4-19-17(20-13-16-5-7-23(8-6-16)28(3,25)26)21-14-18(2,24)15-22-9-11-27-12-10-22/h16,24H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyJKKNKEWNJBQUQJ-UHFFFAOYSA-N
MW419.59 g/mol
LogP-0.70
Rot. Bonds8

About 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 111657412) has the molecular formula C18H37N5O4S and a molecular weight of 419.59 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID111657412
Molecular FormulaC18H37N5O4S
Molecular Weight419.59 g/mol
Exact Mass419.26
IUPAC Name1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C18H37N5O4S/c1-4-19-17(20-13-16-5-7-23(8-6-16)28(3,25)26)21-14-18(2,24)15-22-9-11-27-12-10-22/h16,24H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyJKKNKEWNJBQUQJ-UHFFFAOYSA-N
XLogP-0.70
TPSA106.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 5-0.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(3-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 111658323
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111657666
tert-butyl 3-[[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111658132
1-(3-ethoxypropyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658274
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658184
1-ethyl-3-hexyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658944
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111658320
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111657763
tert-butyl N-cyclopropyl-N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]carbamate
CID 111657582
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 111658122
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-3-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111657862

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 111657412) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is JKKNKEWNJBQUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O4S/c1-4-19-17(20-13-16-5-7-23(8-6-16)28(3,25)26)21-14-18(2,24)15-22-9-11-27-12-10-22/h16,24H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 419.59 g/mol, XLogP of -0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 111657412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).