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

C21H31N5OS — CID 111515865

IUPAC1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(25-15-20-23-13-16(2)28-20)24-14-18(26-11-7-8-12-26)17-9-5-6-10-19(17)27-3/h5-6,9-10,13,18H,4,7-8,11-12,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyFPJXVMBJPGXUCY-UHFFFAOYSA-N
MW401.58 g/mol
LogP3.35
Rot. Bonds8

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

1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111515865) has the molecular formula C21H31N5OS and a molecular weight of 401.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111515865
Molecular FormulaC21H31N5OS
Molecular Weight401.58 g/mol
Exact Mass401.22
IUPAC Name1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(C)s1)NCC(c1ccccc1OC)N1CCCC1
InChIInChI=1S/C21H31N5OS/c1-4-22-21(25-15-20-23-13-16(2)28-20)24-14-18(26-11-7-8-12-26)17-9-5-6-10-19(17)27-3/h5-6,9-10,13,18H,4,7-8,11-12,14-15H2,1-3H3,(H2,22,24,25)
InChIKeyFPJXVMBJPGXUCY-UHFFFAOYSA-N
XLogP3.35
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111775032
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775031
1-ethyl-3-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111522531
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111775027
1-ethyl-2-[(2-ethyl-1,3-thiazol-4-yl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111832841
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260204
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111322967
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707915
1-ethyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111522294
1-ethyl-3-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111522196
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111020392

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111515865) is 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(C)s1)NCC(c1ccccc1OC)N1CCCC1.
What is the InChIKey of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is FPJXVMBJPGXUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS/c1-4-22-21(25-15-20-23-13-16(2)28-20)24-14-18(26-11-7-8-12-26)17-9-5-6-10-19(17)27-3/h5-6,9-10,13,18H,4,7-8,11-12,14-15H2,1-3H3,(H2,22,24,25).
What are the key properties of 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 401.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111515865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).