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

C17H35N5O3S — CID 109394868

IUPAC1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1
InChIInChI=1S/C17H35N5O3S/c1-18-17(20-16-6-8-21(9-7-16)12-13-25-2)19-14-15-4-10-22(11-5-15)26(3,23)24/h15-16H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyJXWBCHGDYQREEJ-UHFFFAOYSA-N
MW389.57 g/mol
LogP-0.07
Rot. Bonds7

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

1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 109394868) has the molecular formula C17H35N5O3S and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID109394868
Molecular FormulaC17H35N5O3S
Molecular Weight389.57 g/mol
Exact Mass389.25
IUPAC Name1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1
InChIInChI=1S/C17H35N5O3S/c1-18-17(20-16-6-8-21(9-7-16)12-13-25-2)19-14-15-4-10-22(11-5-15)26(3,23)24/h15-16H,4-14H2,1-3H3,(H2,18,19,20)
InChIKeyJXWBCHGDYQREEJ-UHFFFAOYSA-N
XLogP-0.07
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 5-0.07
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-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 109394868) is 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCC1CCN(S(C)(=O)=O)CC1)NC1CCN(CCOC)CC1.
What is the InChIKey of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is JXWBCHGDYQREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N5O3S/c1-18-17(20-16-6-8-21(9-7-16)12-13-25-2)19-14-15-4-10-22(11-5-15)26(3,23)24/h15-16H,4-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 389.57 g/mol, XLogP of -0.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)piperidin-4-yl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 109394868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).