2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine

C18H22ClN3O2S — CID 111502329

IUPAC2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCOc2ccccc21
InChIInChI=1S/C18H22ClN3O2S/c1-2-20-18(21-11-14(23)16-7-8-17(19)25-16)22-13-9-10-24-15-6-4-3-5-12(13)15/h3-8,13-14,23H,2,9-11H2,1H3,(H2,20,21,22)
InChIKeyRGQQXBNZSJDQCA-UHFFFAOYSA-N
MW379.91 g/mol
LogP3.51
Rot. Bonds5

About 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine (PubChem CID 111502329) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
PubChem CID111502329
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC Name2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCOc2ccccc21
InChIInChI=1S/C18H22ClN3O2S/c1-2-20-18(21-11-14(23)16-7-8-17(19)25-16)22-13-9-10-24-15-6-4-3-5-12(13)15/h3-8,13-14,23H,2,9-11H2,1H3,(H2,20,21,22)
InChIKeyRGQQXBNZSJDQCA-UHFFFAOYSA-N
XLogP3.51
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 53.51
H-Bond Donors ≤ 53
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

2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-cyclobutyl-3-ethylguanidine;hydroiodide
CID 119153667
1-(3,4-dihydro-2H-chromen-4-yl)-2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111316081
1-(1-benzylpiperidin-4-yl)-2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethylguanidine;hydroiodide
CID 111495525
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111502343
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111501849
N-[2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111316008
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-(3-phenylprop-2-ynyl)guanidine
CID 119152361
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111502072
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111316039
2-[(4-cyanophenyl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine
CID 111316022
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[2-[(2-methoxyphenyl)methoxy]ethyl]guanidine;hydroiodide
CID 109402305
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine
CID 111702296

Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The IUPAC name of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine (CID 111502329) is 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine is CCN/C(=N\CC(O)c1ccc(Cl)s1)NC1CCOc2ccccc21.
What is the InChIKey of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
The InChIKey is RGQQXBNZSJDQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-2-20-18(21-11-14(23)16-7-8-17(19)25-16)22-13-9-10-24-15-6-4-3-5-12(13)15/h3-8,13-14,23H,2,9-11H2,1H3,(H2,20,21,22).
What are the key properties of 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine?
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine has a molecular weight of 379.91 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-(3,4-dihydro-2H-chromen-4-yl)-3-ethylguanidine is sourced from PubChem (CID 111502329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).