1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine

C13H18ClN3 — CID 110982259

IUPAC1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3/c1-3-8-16-13(15-2)17-9-7-11-5-4-6-12(14)10-11/h3-6,10H,1,7-9H2,2H3,(H2,15,16,17)
InChIKeyQUEMQKGEDZBLTG-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.23
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine

1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine (PubChem CID 110982259) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
PubChem CID110982259
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine
SMILESC=CCN/C(=N\C)NCCc1cccc(Cl)c1
InChIInChI=1S/C13H18ClN3/c1-3-8-16-13(15-2)17-9-7-11-5-4-6-12(14)10-11/h3-6,10H,1,7-9H2,2H3,(H2,15,16,17)
InChIKeyQUEMQKGEDZBLTG-UHFFFAOYSA-N
XLogP2.23
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.23
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-3-[2-(3-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111149807
1-[2-(3-chlorophenyl)ethyl]-3-[3-(diethylamino)propyl]-2-methylguanidine
CID 111357830
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111349188
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111785810
1-[2-(3-chlorophenyl)ethyl]-3-[2-(dimethylamino)-2-methylpropyl]-2-methylguanidine
CID 111357728
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349187
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110982420
1-[2-(3-chlorophenyl)ethyl]-3-[[4-(dimethylamino)phenyl]methyl]-2-methylguanidine
CID 111358686
N-[2-[[N-[2-(3-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111358335

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine (CID 110982259) is 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine is C=CCN/C(=N\C)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine?
The InChIKey is QUEMQKGEDZBLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3/c1-3-8-16-13(15-2)17-9-7-11-5-4-6-12(14)10-11/h3-6,10H,1,7-9H2,2H3,(H2,15,16,17).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine?
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine has a molecular weight of 251.76 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine is sourced from PubChem (CID 110982259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).