1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine

C15H26N4S — CID 111899427

IUPAC1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1CCCN1C
InChIInChI=1S/C15H26N4S/c1-4-16-15(17-10-13-6-5-9-19(13)3)18-11-14-8-7-12(2)20-14/h7-8,13H,4-6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyKDAZDIJBXZWRFK-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.21
Rot. Bonds5

About 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine

1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (PubChem CID 111899427) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
PubChem CID111899427
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC Name1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C)s1)NCC1CCCN1C
InChIInChI=1S/C15H26N4S/c1-4-16-15(17-10-13-6-5-9-19(13)3)18-11-14-8-7-12(2)20-14/h7-8,13H,4-6,9-11H2,1-3H3,(H2,16,17,18)
InChIKeyKDAZDIJBXZWRFK-UHFFFAOYSA-N
XLogP2.21
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666269
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111360923
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111898446
1-ethyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899487
1-ethyl-2-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111592266
1-(2-cyclopropylethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111604695
1-ethyl-3-[4-(3-methylpiperidin-1-yl)butyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111898672
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483
1-[3-[[N-ethyl-N'-[(5-methylthiophen-2-yl)methyl]carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111898407
2-(cyclopropylmethyl)-1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111870622
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899428

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine (CID 111899427) is 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(C)s1)NCC1CCCN1C.
What is the InChIKey of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
The InChIKey is KDAZDIJBXZWRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-4-16-15(17-10-13-6-5-9-19(13)3)18-11-14-8-7-12(2)20-14/h7-8,13H,4-6,9-11H2,1-3H3,(H2,16,17,18).
What are the key properties of 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine?
1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine has a molecular weight of 294.47 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-methylpyrrolidin-2-yl)methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111899427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).