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

C23H28ClN5 — CID 111196854

IUPAC1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN5/c1-3-25-23(27-12-11-19-7-9-22(24)10-8-19)28-16-20-5-4-6-21(15-20)17-29-14-13-26-18(29)2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyBAMIEQIHNGMKFY-UHFFFAOYSA-N
MW409.97 g/mol
LogP4.19
Rot. Bonds8

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

1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111196854) has the molecular formula C23H28ClN5 and a molecular weight of 409.97 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111196854
Molecular FormulaC23H28ClN5
Molecular Weight409.97 g/mol
Exact Mass409.20
IUPAC Name1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C23H28ClN5/c1-3-25-23(27-12-11-19-7-9-22(24)10-8-19)28-16-20-5-4-6-21(15-20)17-29-14-13-26-18(29)2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyBAMIEQIHNGMKFY-UHFFFAOYSA-N
XLogP4.19
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.97
LogP ≤ 54.19
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-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380086
3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669693
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111277237
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111279708
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111899251
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111853967

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine (CID 111196854) is 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is BAMIEQIHNGMKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5/c1-3-25-23(27-12-11-19-7-9-22(24)10-8-19)28-16-20-5-4-6-21(15-20)17-29-14-13-26-18(29)2/h4-10,13-15H,3,11-12,16-17H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine?
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 409.97 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111196854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).