2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine

C25H33N5O2 — CID 111296863

IUPAC2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H33N5O2/c1-5-26-25(29(2)19-21-11-12-22(31-3)17-23(21)32-4)28-14-13-24-27-15-16-30(24)18-20-9-7-6-8-10-20/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H,26,28)
InChIKeyUELUKVFUCQPMQP-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.59
Rot. Bonds10

About 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine

2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (PubChem CID 111296863) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.

Molecular Properties

Compound Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
PubChem CID111296863
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine
SMILESCCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1ccc(OC)cc1OC
InChIInChI=1S/C25H33N5O2/c1-5-26-25(29(2)19-21-11-12-22(31-3)17-23(21)32-4)28-14-13-24-27-15-16-30(24)18-20-9-7-6-8-10-20/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H,26,28)
InChIKeyUELUKVFUCQPMQP-UHFFFAOYSA-N
XLogP3.59
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111297488
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine
CID 111297491
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-(2-methoxyethyl)-1-methylguanidine
CID 111296567
2-[2-(1-benzylimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914921
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111410346
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111514684
3-ethyl-1-[(2-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111282060
1-[(2,4-dimethoxyphenyl)methyl]-2-[[2-(dimethylamino)-3-pyridinyl]methyl]-3-ethyl-1-methylguanidine
CID 111296283
methyl 3-[[[(2,4-dimethoxyphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]propanoate;hydroiodide
CID 111297238
1-[(2,4-dimethoxyphenyl)methyl]-2-(3-ethoxypropyl)-3-ethyl-1-methylguanidine
CID 111296071
1-[(2,4-dimethoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111296258

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The IUPAC name of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine (CID 111296863) is 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine.
What is the SMILES notation for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The canonical SMILES for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is CCN/C(=N\CCc1nccn1Cc1ccccc1)N(C)Cc1ccc(OC)cc1OC.
What is the InChIKey of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
The InChIKey is UELUKVFUCQPMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-5-26-25(29(2)19-21-11-12-22(31-3)17-23(21)32-4)28-14-13-24-27-15-16-30(24)18-20-9-7-6-8-10-20/h6-12,15-17H,5,13-14,18-19H2,1-4H3,(H,26,28).
What are the key properties of 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine?
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine has a molecular weight of 435.57 g/mol, XLogP of 3.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methylguanidine is sourced from PubChem (CID 111296863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).