1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

C21H31N5S — CID 111795906

IUPAC1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1ncc(C)s1
InChIInChI=1S/C21H31N5S/c1-3-22-21(23-12-11-20-24-15-17(2)27-20)25-16-19(26-13-7-8-14-26)18-9-5-4-6-10-18/h4-6,9-10,15,19H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyPKGFFMGZNIQQJH-UHFFFAOYSA-N
MW385.58 g/mol
LogP3.39
Rot. Bonds8

About 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine

1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111795906) has the molecular formula C21H31N5S and a molecular weight of 385.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111795906
Molecular FormulaC21H31N5S
Molecular Weight385.58 g/mol
Exact Mass385.23
IUPAC Name1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1ncc(C)s1
InChIInChI=1S/C21H31N5S/c1-3-22-21(23-12-11-20-24-15-17(2)27-20)25-16-19(26-13-7-8-14-26)18-9-5-4-6-10-18/h4-6,9-10,15,19H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,25)
InChIKeyPKGFFMGZNIQQJH-UHFFFAOYSA-N
XLogP3.39
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.58
LogP ≤ 53.39
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-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111796364
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenylbutyl)guanidine;hydroiodide
CID 111796968
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111795323
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326023
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111516552
1-ethyl-3-[2-(4-methylpyrazol-1-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111765804
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111325998
1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522531
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine
CID 111514912
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-(4-ethoxybutyl)-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325893

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine (CID 111795906) is 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCCc1ncc(C)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is PKGFFMGZNIQQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5S/c1-3-22-21(23-12-11-20-24-15-17(2)27-20)25-16-19(26-13-7-8-14-26)18-9-5-4-6-10-18/h4-6,9-10,15,19H,3,7-8,11-14,16H2,1-2H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine?
1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 385.58 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111795906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).