1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C21H36N4O2S — CID 111012737

IUPAC1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCOCC1CCCO1
InChIInChI=1S/C21H36N4O2S/c1-2-22-21(23-10-7-13-26-17-18-8-5-14-27-18)24-16-19(20-9-6-15-28-20)25-11-3-4-12-25/h6,9,15,18-19H,2-5,7-8,10-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyIOFDMNAWMAYVQM-UHFFFAOYSA-N
MW408.61 g/mol
LogP3.03
Rot. Bonds11

About 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111012737) has the molecular formula C21H36N4O2S and a molecular weight of 408.61 g/mol. Its IUPAC name is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111012737
Molecular FormulaC21H36N4O2S
Molecular Weight408.61 g/mol
Exact Mass408.26
IUPAC Name1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCOCC1CCCO1
InChIInChI=1S/C21H36N4O2S/c1-2-22-21(23-10-7-13-26-17-18-8-5-14-27-18)24-16-19(20-9-6-15-28-20)25-11-3-4-12-25/h6,9,15,18-19H,2-5,7-8,10-14,16-17H2,1H3,(H2,22,23,24)
InChIKeyIOFDMNAWMAYVQM-UHFFFAOYSA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 53.03
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]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012495
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409904
1-ethyl-2-(2-morpholin-4-yl-2-phenylethyl)-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407716
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012308
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648507
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(oxolan-2-ylmethoxy)ethyl]guanidine
CID 111785455
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409104
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667792

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111012737) is 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCOCC1CCCO1.
What is the InChIKey of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is IOFDMNAWMAYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2S/c1-2-22-21(23-10-7-13-26-17-18-8-5-14-27-18)24-16-19(20-9-6-15-28-20)25-11-3-4-12-25/h6,9,15,18-19H,2-5,7-8,10-14,16-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 408.61 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111012737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).