1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C18H37N5O3S — CID 109394866

IUPAC1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1
InChIInChI=1S/C18H37N5O3S/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25/h16-17H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyKRYLRLONAJEGOC-UHFFFAOYSA-N
MW403.59 g/mol
LogP0.32
Rot. Bonds8

About 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109394866) has the molecular formula C18H37N5O3S and a molecular weight of 403.59 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109394866
Molecular FormulaC18H37N5O3S
Molecular Weight403.59 g/mol
Exact Mass403.26
IUPAC Name1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESCCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1
InChIInChI=1S/C18H37N5O3S/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25/h16-17H,4-15H2,1-3H3,(H2,19,20,21)
InChIKeyKRYLRLONAJEGOC-UHFFFAOYSA-N
XLogP0.32
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.59
LogP ≤ 50.32
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109394866) is 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is CCN/C(=N\CC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1.
What is the InChIKey of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is KRYLRLONAJEGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N5O3S/c1-4-19-18(21-17-7-9-22(10-8-17)13-14-26-2)20-15-16-5-11-23(12-6-16)27(3,24)25/h16-17H,4-15H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 403.59 g/mol, XLogP of 0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methoxyethyl)piperidin-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109394866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).