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

C17H22ClN3OS — CID 111375872

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)N(C)Cc1ccsc1
InChIInChI=1S/C17H22ClN3OS/c1-3-19-17(21(2)11-13-8-9-23-12-13)20-10-16(22)14-4-6-15(18)7-5-14/h4-9,12,16,22H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyXGSQWTCTETZQCG-UHFFFAOYSA-N
MW351.90 g/mol
LogP3.53
Rot. Bonds6

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

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine (PubChem CID 111375872) has the molecular formula C17H22ClN3OS and a molecular weight of 351.90 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
PubChem CID111375872
Molecular FormulaC17H22ClN3OS
Molecular Weight351.90 g/mol
Exact Mass351.12
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)N(C)Cc1ccsc1
InChIInChI=1S/C17H22ClN3OS/c1-3-19-17(21(2)11-13-8-9-23-12-13)20-10-16(22)14-4-6-15(18)7-5-14/h4-9,12,16,22H,3,10-11H2,1-2H3,(H,19,20)
InChIKeyXGSQWTCTETZQCG-UHFFFAOYSA-N
XLogP3.53
TPSA47.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 53.53
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

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine
CID 109498532
3-ethyl-1-methyl-2-[(5-methyl-1,3-thiazol-2-yl)methyl]-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518256
3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423177
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111502280
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 111286523
1-[(5-bromothiophen-2-yl)methyl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-methylguanidine
CID 111363493
N,N-dimethyl-2-[[[methyl(thiophen-3-ylmethyl)amino]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110038264
3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111286522
3-(2-ethylbutyl)-1,2-dimethyl-1-(thiophen-3-ylmethyl)guanidine
CID 111984929
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518228
2-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111980216

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine (CID 111375872) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\CC(O)c1ccc(Cl)cc1)N(C)Cc1ccsc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
The InChIKey is XGSQWTCTETZQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3OS/c1-3-19-17(21(2)11-13-8-9-23-12-13)20-10-16(22)14-4-6-15(18)7-5-14/h4-9,12,16,22H,3,10-11H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine has a molecular weight of 351.90 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methyl-1-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111375872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).