1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine

C14H20ClN3 — CID 111094494

IUPAC1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3/c1-11(2)10-18-14(16)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,1,3-4,9-10H2,2H3,(H3,16,17,18)
InChIKeyZQHVKICFOXTBFV-UHFFFAOYSA-N
MW265.79 g/mol
LogP2.75
Rot. Bonds6

About 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine

1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine (PubChem CID 111094494) has the molecular formula C14H20ClN3 and a molecular weight of 265.79 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
PubChem CID111094494
Molecular FormulaC14H20ClN3
Molecular Weight265.79 g/mol
Exact Mass265.13
IUPAC Name1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)C/N=C(\N)NCCCc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN3/c1-11(2)10-18-14(16)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,1,3-4,9-10H2,2H3,(H3,16,17,18)
InChIKeyZQHVKICFOXTBFV-UHFFFAOYSA-N
XLogP2.75
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.79
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
1-[3-(4-chlorophenyl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111094459
1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
1-[2-(4-chlorophenyl)ethyl]-2-propylguanidine
CID 62362687
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111027401
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
1-[2-(5-chloro-1,3-benzothiazol-2-yl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 119117832
1-[3-[(4-methoxyphenyl)methoxy]propyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111099443

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine (CID 111094494) is 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine is C=C(C)C/N=C(\N)NCCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine?
The InChIKey is ZQHVKICFOXTBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3/c1-11(2)10-18-14(16)17-9-3-4-12-5-7-13(15)8-6-12/h5-8H,1,3-4,9-10H2,2H3,(H3,16,17,18).
What are the key properties of 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine?
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine has a molecular weight of 265.79 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111094494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).