2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C17H34N4O4S — CID 111647080

IUPAC2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H34N4O4S/c1-18-17(19-7-3-10-24-13-16-6-11-25-14-16)20-12-15-4-8-21(9-5-15)26(2,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyRRDZBZOXFVDFIR-UHFFFAOYSA-N
MW390.55 g/mol
LogP0.27
Rot. Bonds9

About 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111647080) has the molecular formula C17H34N4O4S and a molecular weight of 390.55 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111647080
Molecular FormulaC17H34N4O4S
Molecular Weight390.55 g/mol
Exact Mass390.23
IUPAC Name2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESC/N=C(\NCCCOCC1CCOC1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C17H34N4O4S/c1-18-17(19-7-3-10-24-13-16-6-11-25-14-16)20-12-15-4-8-21(9-5-15)26(2,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20)
InChIKeyRRDZBZOXFVDFIR-UHFFFAOYSA-N
XLogP0.27
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 50.27
H-Bond Donors ≤ 52
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-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111392645
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
1-(2-ethoxyethyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645564
1-hexyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 111162003
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-pentylguanidine;hydroiodide
CID 111130277
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645274
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648383
1-(cyclooctylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642760
1-(2-methoxyethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 110940713
1-[4-(2-methoxyethoxy)butyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647514
2-methyl-1-[3-(3-methylpiperidin-1-yl)propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111647080) is 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is C/N=C(\NCCCOCC1CCOC1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is RRDZBZOXFVDFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O4S/c1-18-17(19-7-3-10-24-13-16-6-11-25-14-16)20-12-15-4-8-21(9-5-15)26(2,22)23/h15-16H,3-14H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 390.55 g/mol, XLogP of 0.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111647080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).