1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine

C23H28FN5O2 — CID 111213727

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28FN5O2/c1-4-26-23(27-10-9-17-6-8-21(30-2)22(14-17)31-3)28-15-18-5-7-20(19(24)13-18)29-12-11-25-16-29/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H2,26,27,28)
InChIKeyOYWHIGRGPQJUAE-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.33
Rot. Bonds9

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (PubChem CID 111213727) has the molecular formula C23H28FN5O2 and a molecular weight of 425.51 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
PubChem CID111213727
Molecular FormulaC23H28FN5O2
Molecular Weight425.51 g/mol
Exact Mass425.22
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28FN5O2/c1-4-26-23(27-10-9-17-6-8-21(30-2)22(14-17)31-3)28-15-18-5-7-20(19(24)13-18)29-12-11-25-16-29/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H2,26,27,28)
InChIKeyOYWHIGRGPQJUAE-UHFFFAOYSA-N
XLogP3.33
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
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

1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216258
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-pentylguanidine;hydroiodide
CID 111129985
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine
CID 111868088
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180375
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
1-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235450
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 111213303
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-pyridin-3-ylethyl)guanidine
CID 111203082
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111215192
1-[2-(2,6-difluorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111200344

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine (CID 111213727) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(-n2ccnc2)c(F)c1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
The InChIKey is OYWHIGRGPQJUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O2/c1-4-26-23(27-10-9-17-6-8-21(30-2)22(14-17)31-3)28-15-18-5-7-20(19(24)13-18)29-12-11-25-16-29/h5-8,11-14,16H,4,9-10,15H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine has a molecular weight of 425.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111213727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).