2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine

C17H20ClN3 — CID 111024765

IUPAC2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClN3/c1-12-9-13(2)11-16(10-12)21-17(19)20-8-7-14-3-5-15(18)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H3,19,20,21)
InChIKeyMHGBZTFBLVOEAY-UHFFFAOYSA-N
MW301.82 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine

2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine (PubChem CID 111024765) has the molecular formula C17H20ClN3 and a molecular weight of 301.82 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
PubChem CID111024765
Molecular FormulaC17H20ClN3
Molecular Weight301.82 g/mol
Exact Mass301.13
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine
SMILESCc1cc(C)cc(N/C(N)=N/CCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H20ClN3/c1-12-9-13(2)11-16(10-12)21-17(19)20-8-7-14-3-5-15(18)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H3,19,20,21)
InChIKeyMHGBZTFBLVOEAY-UHFFFAOYSA-N
XLogP3.93
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.82
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(4-chlorophenyl)methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111022755
2-[2-(4-ethylphenyl)ethyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111802723
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
1-(3,5-dimethylphenyl)-2-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111066854
1-(3,5-dimethylphenyl)-2-[(4-hydroxyphenyl)methyl]guanidine
CID 111042013
1-(3,5-dimethylphenyl)-2-[2-[di(propan-2-yl)amino]ethyl]guanidine
CID 111026274
2-[2-[4-(dimethylamino)phenyl]ethyl]-1-(4-methylphenyl)guanidine
CID 111089141
1-(3,5-dimethylphenyl)-2-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068931
2-[2-(1-benzofuran-2-yl)ethyl]-1-(3,5-dimethylphenyl)guanidine
CID 111818088
1-(3,5-dimethylphenyl)-2-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111034928
1-(3,5-dimethylphenyl)-2-[3-[di(propan-2-yl)amino]propyl]guanidine
CID 111821765
N-[4-[2-[[amino-(3,4-dimethylanilino)methylidene]amino]ethyl]phenyl]acetamide
CID 111086215

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine (CID 111024765) is 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine is Cc1cc(C)cc(N/C(N)=N/CCc2ccc(Cl)cc2)c1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
The InChIKey is MHGBZTFBLVOEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3/c1-12-9-13(2)11-16(10-12)21-17(19)20-8-7-14-3-5-15(18)6-4-14/h3-6,9-11H,7-8H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine?
2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine has a molecular weight of 301.82 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-1-(3,5-dimethylphenyl)guanidine is sourced from PubChem (CID 111024765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).