1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

C21H31N3O2S — CID 109419624

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H31N3O2S/c1-4-12-26-15-18-10-7-6-9-17(18)14-23-20(22-5-2)24-16-21(3,25)19-11-8-13-27-19/h6-11,13,25H,4-5,12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeySPHVYNREWWSBSF-UHFFFAOYSA-N
MW389.57 g/mol
LogP3.64
Rot. Bonds10

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (PubChem CID 109419624) has the molecular formula C21H31N3O2S and a molecular weight of 389.57 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
PubChem CID109419624
Molecular FormulaC21H31N3O2S
Molecular Weight389.57 g/mol
Exact Mass389.21
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCC(C)(O)c1cccs1
InChIInChI=1S/C21H31N3O2S/c1-4-12-26-15-18-10-7-6-9-17(18)14-23-20(22-5-2)24-16-21(3,25)19-11-8-13-27-19/h6-11,13,25H,4-5,12,14-16H2,1-3H3,(H2,22,23,24)
InChIKeySPHVYNREWWSBSF-UHFFFAOYSA-N
XLogP3.64
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.57
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(2-propoxy-3-pyridinyl)methyl]guanidine
CID 109419966
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 109419316
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420546
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420054
2-[(2-cyclobutyloxyphenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420545
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine
CID 109420516
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 109420515
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419946
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 109419113
2-[[2-(dimethylamino)-4-methylphenyl]methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419499

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine (CID 109419624) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is CCCOCc1ccccc1C/N=C(\NCC)NCC(C)(O)c1cccs1.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
The InChIKey is SPHVYNREWWSBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2S/c1-4-12-26-15-18-10-7-6-9-17(18)14-23-20(22-5-2)24-16-21(3,25)19-11-8-13-27-19/h6-11,13,25H,4-5,12,14-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine has a molecular weight of 389.57 g/mol, XLogP of 3.64, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 109419624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).