1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

C19H24ClN3O — CID 111197280

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O/c1-2-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-5-3-4-6-17(16)14-24/h3-10,24H,2,11-14H2,1H3,(H2,21,22,23)
InChIKeyQTHJBTLEFYQUOI-UHFFFAOYSA-N
MW345.87 g/mol
LogP3.13
Rot. Bonds7

About 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (PubChem CID 111197280) has the molecular formula C19H24ClN3O and a molecular weight of 345.87 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
PubChem CID111197280
Molecular FormulaC19H24ClN3O
Molecular Weight345.87 g/mol
Exact Mass345.16
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1CO)NCCc1ccc(Cl)cc1
InChIInChI=1S/C19H24ClN3O/c1-2-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-5-3-4-6-17(16)14-24/h3-10,24H,2,11-14H2,1H3,(H2,21,22,23)
InChIKeyQTHJBTLEFYQUOI-UHFFFAOYSA-N
XLogP3.13
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-chlorophenyl)ethyl]-3-ethyl-2-[(2-nitrophenyl)methyl]guanidine
CID 111196154
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111380376
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111265331
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109411062
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111196445
2-[(4-chlorophenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111132322
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111197152
N-[3-[[[[2-(4-chlorophenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]phenyl]acetamide
CID 111196932
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-(2-ethylsulfonylethyl)guanidine
CID 111196936
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707155

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (CID 111197280) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1CO)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The InChIKey is QTHJBTLEFYQUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O/c1-2-21-19(22-12-11-15-7-9-18(20)10-8-15)23-13-16-5-3-4-6-17(16)14-24/h3-10,24H,2,11-14H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine has a molecular weight of 345.87 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111197280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).