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

C16H20ClN3OS — CID 111999775

IUPAC1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC(O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-2-18-16(19-9-12-7-8-22-11-12)20-10-15(21)13-5-3-4-6-14(13)17/h3-8,11,15,21H,2,9-10H2,1H3,(H2,18,19,20)
InChIKeyQPRLEIYQUDPPQH-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.19
Rot. Bonds6

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

1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (PubChem CID 111999775) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
PubChem CID111999775
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccsc1)NCC(O)c1ccccc1Cl
InChIInChI=1S/C16H20ClN3OS/c1-2-18-16(19-9-12-7-8-22-11-12)20-10-15(21)13-5-3-4-6-14(13)17/h3-8,11,15,21H,2,9-10H2,1H3,(H2,18,19,20)
InChIKeyQPRLEIYQUDPPQH-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-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111755297
4-[[[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111998623
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111999028
2-(1,3-benzodioxol-5-ylmethyl)-1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethylguanidine
CID 111997747
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-3-ethylguanidine
CID 111986733
1-ethyl-3-(2-phenylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111135395
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940904
1-ethyl-3-propan-2-yl-2-(thiophen-3-ylmethyl)guanidine
CID 111125859
1-ethyl-3-propyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111225748
1-ethyl-3-(4-phenylmethoxybutyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111939903
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine (CID 111999775) is 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccsc1)NCC(O)c1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
The InChIKey is QPRLEIYQUDPPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-2-18-16(19-9-12-7-8-22-11-12)20-10-15(21)13-5-3-4-6-14(13)17/h3-8,11,15,21H,2,9-10H2,1H3,(H2,18,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine?
1-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-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-(2-chlorophenyl)-2-hydroxyethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine is sourced from PubChem (CID 111999775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).