1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

C13H23N3OS — CID 111896253

IUPAC1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(CC)s1
InChIInChI=1S/C13H23N3OS/c1-4-11-6-7-12(18-11)10-16-13(14-3)15-8-9-17-5-2/h6-7H,4-5,8-10H2,1-3H3,(H2,14,15,16)
InChIKeyNGNMGQKBXGGCLU-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.01
Rot. Bonds7

About 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine

1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (PubChem CID 111896253) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
PubChem CID111896253
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
SMILESCCOCCN/C(=N\C)NCc1ccc(CC)s1
InChIInChI=1S/C13H23N3OS/c1-4-11-6-7-12(18-11)10-16-13(14-3)15-8-9-17-5-2/h6-7H,4-5,8-10H2,1-3H3,(H2,14,15,16)
InChIKeyNGNMGQKBXGGCLU-UHFFFAOYSA-N
XLogP2.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-butoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957913
1-(3-butoxypropyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111238792
1-ethyl-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111953365
1-(2-ethoxyethyl)-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534482
1-(2-butoxyethyl)-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899283
1-(2-ethoxyethyl)-3-[2-(5-iodothiophen-2-yl)ethyl]-2-methylguanidine
CID 111895481
tert-butyl N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884975
1-[2-(5-chlorothiophen-2-yl)ethyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111896597
N-[2-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111928531
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134782
methyl 6-[[N-[(5-ethylthiophen-2-yl)methyl]-N'-methylcarbamimidoyl]amino]hexanoate
CID 111957467
1-[2-(dimethylamino)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111956817

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine (CID 111896253) is 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is CCOCCN/C(=N\C)NCc1ccc(CC)s1.
What is the InChIKey of 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
The InChIKey is NGNMGQKBXGGCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-11-6-7-12(18-11)10-16-13(14-3)15-8-9-17-5-2/h6-7H,4-5,8-10H2,1-3H3,(H2,14,15,16).
What are the key properties of 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine?
1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine has a molecular weight of 269.41 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111896253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).