1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C20H37IN4O2S — CID 111012308

IUPAC1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCOCCOC.I
InChIInChI=1S/C20H36N4O2S.HI/c1-3-21-20(22-10-4-7-13-26-15-14-25-2)23-17-18(19-9-8-16-27-19)24-11-5-6-12-24;/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyFDSRRMSEOBOSCA-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.50
Rot. Bonds13

About 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012308) has the molecular formula C20H37IN4O2S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111012308
Molecular FormulaC20H37IN4O2S
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCOCCOC.I
InChIInChI=1S/C20H36N4O2S.HI/c1-3-21-20(22-10-4-7-13-26-15-14-25-2)23-17-18(19-9-8-16-27-19)24-11-5-6-12-24;/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,21,22,23);1H
InChIKeyFDSRRMSEOBOSCA-UHFFFAOYSA-N
XLogP3.50
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.50
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 6-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]hexanoate;hydroiodide
CID 111012354
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111008146
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012423
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012717
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011706
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
1-(4-ethoxybutyl)-3-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283697
1-ethyl-3-(4-methylsulfanylbutyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111629228
1-[4-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111011716
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012737

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012308) is 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NCCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is FDSRRMSEOBOSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S.HI/c1-3-21-20(22-10-4-7-13-26-15-14-25-2)23-17-18(19-9-8-16-27-19)24-11-5-6-12-24;/h8-9,16,18H,3-7,10-15,17H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 524.51 g/mol, XLogP of 3.50, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).