1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

C22H32N4S — CID 111893443

IUPAC1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C22H32N4S/c1-3-23-22(25-16-21-18(2)11-14-27-21)24-15-20-10-13-26(17-20)12-9-19-7-5-4-6-8-19/h4-8,11,14,20H,3,9-10,12-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyWMNDRAUEQZMWLE-UHFFFAOYSA-N
MW384.59 g/mol
LogP3.68
Rot. Bonds8

About 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111893443) has the molecular formula C22H32N4S and a molecular weight of 384.59 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111893443
Molecular FormulaC22H32N4S
Molecular Weight384.59 g/mol
Exact Mass384.23
IUPAC Name1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\Cc1sccc1C)NCC1CCN(CCc2ccccc2)C1
InChIInChI=1S/C22H32N4S/c1-3-23-22(25-16-21-18(2)11-14-27-21)24-15-20-10-13-26(17-20)12-9-19-7-5-4-6-8-19/h4-8,11,14,20H,3,9-10,12-13,15-17H2,1-2H3,(H2,23,24,25)
InChIKeyWMNDRAUEQZMWLE-UHFFFAOYSA-N
XLogP3.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 53.68
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-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111893703
2-benzyl-1-ethyl-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 110952451
4-[[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874482
1-ethyl-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111014139
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111893704
N-tert-butyl-2-[[ethylamino-[[1-(2-phenylethyl)pyrrolidin-3-yl]methylamino]methylidene]amino]acetamide
CID 111383822
1-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111929374
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893241
1-ethyl-2-[(2-methylphenyl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111359385
1-ethyl-3-[2-(3-methylpiperidin-1-yl)ethyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893711
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111359598
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111258407

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111893443) is 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\Cc1sccc1C)NCC1CCN(CCc2ccccc2)C1.
What is the InChIKey of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is WMNDRAUEQZMWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4S/c1-3-23-22(25-16-21-18(2)11-14-27-21)24-15-20-10-13-26(17-20)12-9-19-7-5-4-6-8-19/h4-8,11,14,20H,3,9-10,12-13,15-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 384.59 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111893443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).