1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine

C21H23Cl2N5 — CID 111911528

IUPAC1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
SMILESCC(N/C(N)=N/Cc1nccn1CCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N5/c1-15(18-8-7-17(22)13-19(18)23)27-21(24)26-14-20-25-10-12-28(20)11-9-16-5-3-2-4-6-16/h2-8,10,12-13,15H,9,11,14H2,1H3,(H3,24,26,27)
InChIKeyRUIHROVHDDARHF-UHFFFAOYSA-N
MW416.36 g/mol
LogP4.60
Rot. Bonds7

About 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine

1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine (PubChem CID 111911528) has the molecular formula C21H23Cl2N5 and a molecular weight of 416.36 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
PubChem CID111911528
Molecular FormulaC21H23Cl2N5
Molecular Weight416.36 g/mol
Exact Mass415.13
IUPAC Name1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine
SMILESCC(N/C(N)=N/Cc1nccn1CCc1ccccc1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H23Cl2N5/c1-15(18-8-7-17(22)13-19(18)23)27-21(24)26-14-20-25-10-12-28(20)11-9-16-5-3-2-4-6-16/h2-8,10,12-13,15H,9,11,14H2,1H3,(H3,24,26,27)
InChIKeyRUIHROVHDDARHF-UHFFFAOYSA-N
XLogP4.60
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
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-(6-methylheptan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911581
1-(1-methoxypropan-2-yl)-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine;hydroiodide
CID 111911459
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066072
1-[1-(2,4-dichlorophenyl)ethyl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111031706
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111088519
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081499
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[2-(dimethylamino)-4-pyridinyl]methyl]guanidine
CID 111055923
1-[1-(2,4-dichlorophenyl)ethyl]-2-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 111802421
2-(2-benzylsulfinylethyl)-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111807825
2-[(1-benzylimidazol-2-yl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817154
2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111911487
1-[1-(2,4-dichlorophenyl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111026517

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine (CID 111911528) is 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine.
What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine is CC(N/C(N)=N/Cc1nccn1CCc1ccccc1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
The InChIKey is RUIHROVHDDARHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N5/c1-15(18-8-7-17(22)13-19(18)23)27-21(24)26-14-20-25-10-12-28(20)11-9-16-5-3-2-4-6-16/h2-8,10,12-13,15H,9,11,14H2,1H3,(H3,24,26,27).
What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine?
1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine has a molecular weight of 416.36 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-dichlorophenyl)ethyl]-2-[[1-(2-phenylethyl)imidazol-2-yl]methyl]guanidine is sourced from PubChem (CID 111911528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).