2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine

C17H29N3O2S — CID 111702688

IUPAC2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)c1ccsc1
InChIInChI=1S/C17H29N3O2S/c1-14(15-6-10-23-13-15)11-20-17(18-2)19-7-4-8-21-12-16-5-3-9-22-16/h6,10,13-14,16H,3-5,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeySZRUGZYSUAAOSI-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.60
Rot. Bonds9

About 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111702688) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111702688
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(\NCCCOCC1CCCO1)NCC(C)c1ccsc1
InChIInChI=1S/C17H29N3O2S/c1-14(15-6-10-23-13-15)11-20-17(18-2)19-7-4-8-21-12-16-5-3-9-22-16/h6,10,13-14,16H,3-5,7-9,11-12H2,1-2H3,(H2,18,19,20)
InChIKeySZRUGZYSUAAOSI-UHFFFAOYSA-N
XLogP2.60
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111798001
1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704700
1-(2-butoxyethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702990
2-methyl-1-(4-methylpentyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409288
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-pentylguanidine
CID 111129515
2-methyl-1-[2-(2-methylpropoxy)ethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408600
1-(5-methoxypentyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407502
2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407796
1-(2-cyclopropylethyl)-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111604535
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine (CID 111702688) is 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(\NCCCOCC1CCCO1)NCC(C)c1ccsc1.
What is the InChIKey of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is SZRUGZYSUAAOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-14(15-6-10-23-13-15)11-20-17(18-2)19-7-4-8-21-12-16-5-3-9-22-16/h6,10,13-14,16H,3-5,7-9,11-12H2,1-2H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine?
2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 339.50 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-2-ylmethoxy)propyl]-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111702688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).