1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

C16H20ClN3OS — CID 111258351

IUPAC1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3OS/c1-2-18-16(19-10-14-4-3-9-22-14)20-11-15(21)12-5-7-13(17)8-6-12/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyMFPZGRMEOJORQU-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.19
Rot. Bonds6

About 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine

1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (PubChem CID 111258351) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
PubChem CID111258351
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3OS/c1-2-18-16(19-10-14-4-3-9-22-14)20-11-15(21)12-5-7-13(17)8-6-12/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeyMFPZGRMEOJORQU-UHFFFAOYSA-N
XLogP3.19
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.19
H-Bond Donors ≤ 53
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-[2-[4-(difluoromethoxy)phenyl]-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 109495048
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111502234
1-ethyl-3-[2-(2-fluorophenyl)-2-hydroxyethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257779
1-ethyl-3-(2-methylpropyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111178780
1,3-diethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 110914274
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969673
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183298
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109431547
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258653
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111985475
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374243
1-ethyl-3-propyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111225400

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine (CID 111258351) is 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is CCN/C(=N\Cc1cccs1)NCC(O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
The InChIKey is MFPZGRMEOJORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-2-18-16(19-10-14-4-3-9-22-14)20-11-15(21)12-5-7-13(17)8-6-12/h3-9,15,21H,2,10-11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine?
1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine has a molecular weight of 337.88 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111258351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).