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

C24H31N5O — CID 111277237

IUPAC1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCOc1ccc(C)cc1
InChIInChI=1S/C24H31N5O/c1-4-25-24(27-13-15-30-23-10-8-19(2)9-11-23)28-17-21-6-5-7-22(16-21)18-29-14-12-26-20(29)3/h5-12,14,16H,4,13,15,17-18H2,1-3H3,(H2,25,27,28)
InChIKeyXEDPVFIASJQSLB-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.68
Rot. Bonds9

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

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (PubChem CID 111277237) has the molecular formula C24H31N5O and a molecular weight of 405.55 g/mol. Its IUPAC name is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
PubChem CID111277237
Molecular FormulaC24H31N5O
Molecular Weight405.55 g/mol
Exact Mass405.25
IUPAC Name1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCOc1ccc(C)cc1
InChIInChI=1S/C24H31N5O/c1-4-25-24(27-13-15-30-23-10-8-19(2)9-11-23)28-17-21-6-5-7-22(16-21)18-29-14-12-26-20(29)3/h5-12,14,16H,4,13,15,17-18H2,1-3H3,(H2,25,27,28)
InChIKeyXEDPVFIASJQSLB-UHFFFAOYSA-N
XLogP3.68
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111693606
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276637
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
1-ethyl-3-[3-(4-methoxyphenyl)butyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111641450
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111196854
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111652614
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111938594
1-ethyl-3-[(3-fluoro-4-methylphenyl)methyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111845656
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine (CID 111277237) is 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
The InChIKey is XEDPVFIASJQSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O/c1-4-25-24(27-13-15-30-23-10-8-19(2)9-11-23)28-17-21-6-5-7-22(16-21)18-29-14-12-26-20(29)3/h5-12,14,16H,4,13,15,17-18H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine?
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine has a molecular weight of 405.55 g/mol, XLogP of 3.68, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine is sourced from PubChem (CID 111277237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).