1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

C18H31N5S — CID 111029884

IUPAC1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H31N5S/c1-2-22-11-5-7-15(22)13-20-18(19)21-14-16(17-8-6-12-24-17)23-9-3-4-10-23/h6,8,12,15-16H,2-5,7,9-11,13-14H2,1H3,(H3,19,20,21)
InChIKeyMNJLOHOJWUVWMD-UHFFFAOYSA-N
MW349.55 g/mol
LogP2.27
Rot. Bonds7

About 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine

1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (PubChem CID 111029884) has the molecular formula C18H31N5S and a molecular weight of 349.55 g/mol. Its IUPAC name is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
PubChem CID111029884
Molecular FormulaC18H31N5S
Molecular Weight349.55 g/mol
Exact Mass349.23
IUPAC Name1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
SMILESCCN1CCCC1CN/C(N)=N/CC(c1cccs1)N1CCCC1
InChIInChI=1S/C18H31N5S/c1-2-22-11-5-7-15(22)13-20-18(19)21-14-16(17-8-6-12-24-17)23-9-3-4-10-23/h6,8,12,15-16H,2-5,7,9-11,13-14H2,1H3,(H3,19,20,21)
InChIKeyMNJLOHOJWUVWMD-UHFFFAOYSA-N
XLogP2.27
TPSA56.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.55
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(2-methylmorpholin-4-yl)-2-thiophen-2-ylethyl]guanidine
CID 111721995
1-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111760059
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111067735
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methoxy-2-phenylethyl)guanidine;hydroiodide
CID 111043621
2-[2-(4-chlorophenyl)-2-pyrazol-1-ylethyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111911388
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062879
2-[2-[benzyl(methyl)amino]propyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111810297
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-[2-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 110032561
1-(4-methylphenyl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111029850
2-[(2-ethylphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111817670
2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-1-propan-2-ylguanidine
CID 111029058

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The IUPAC name of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine (CID 111029884) is 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine.
What is the SMILES notation for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The canonical SMILES for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is CCN1CCCC1CN/C(N)=N/CC(c1cccs1)N1CCCC1.
What is the InChIKey of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
The InChIKey is MNJLOHOJWUVWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5S/c1-2-22-11-5-7-15(22)13-20-18(19)21-14-16(17-8-6-12-24-17)23-9-3-4-10-23/h6,8,12,15-16H,2-5,7,9-11,13-14H2,1H3,(H3,19,20,21).
What are the key properties of 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine?
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine has a molecular weight of 349.55 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrrolidin-2-yl)methyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine is sourced from PubChem (CID 111029884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).