1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

C18H32N4O2S — CID 111654390

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCCN1CCOC
InChIInChI=1S/C18H32N4O2S/c1-4-19-17(21-14-18(2,23)15-7-11-25-13-15)20-12-16-6-5-8-22(16)9-10-24-3/h7,11,13,16,23H,4-6,8-10,12,14H2,1-3H3,(H2,19,20,21)
InChIKeyCXHAXUIDPKIFMN-UHFFFAOYSA-N
MW368.55 g/mol
LogP1.62
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 111654390) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID111654390
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCCN1CCOC
InChIInChI=1S/C18H32N4O2S/c1-4-19-17(21-14-18(2,23)15-7-11-25-13-15)20-12-16-6-5-8-22(16)9-10-24-3/h7,11,13,16,23H,4-6,8-10,12,14H2,1-3H3,(H2,19,20,21)
InChIKeyCXHAXUIDPKIFMN-UHFFFAOYSA-N
XLogP1.62
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 51.62
H-Bond Donors ≤ 53
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-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 109418514
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 109418513
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(5-methoxypentyl)guanidine;hydroiodide
CID 111654085
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[[(2R)-1-(2-methylpropyl)pyrrolidin-2-yl]methyl]guanidine
CID 109417834
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673616
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673615

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 111654390) is 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1CCCN1CCOC.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is CXHAXUIDPKIFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-4-19-17(21-14-18(2,23)15-7-11-25-13-15)20-12-16-6-5-8-22(16)9-10-24-3/h7,11,13,16,23H,4-6,8-10,12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 1.62, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 111654390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).