1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

C21H23F2N5 — CID 111903051

IUPAC1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H23F2N5/c1-2-25-21(27-13-18-11-19(22)7-8-20(18)23)26-12-16-3-5-17(6-4-16)14-28-10-9-24-15-28/h3-11,15H,2,12-14H2,1H3,(H2,25,26,27)
InChIKeyLUCWREGDIODNTM-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.46
Rot. Bonds7

About 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine

1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111903051) has the molecular formula C21H23F2N5 and a molecular weight of 383.45 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111903051
Molecular FormulaC21H23F2N5
Molecular Weight383.45 g/mol
Exact Mass383.19
IUPAC Name1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCc1cc(F)ccc1F
InChIInChI=1S/C21H23F2N5/c1-2-25-21(27-13-18-11-19(22)7-8-20(18)23)26-12-16-3-5-17(6-4-16)14-28-10-9-24-15-28/h3-11,15H,2,12-14H2,1H3,(H2,25,26,27)
InChIKeyLUCWREGDIODNTM-UHFFFAOYSA-N
XLogP3.46
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.46
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-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111782883
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111708729
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902198
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111131715
1-ethyl-3-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111888813
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111229053
4-[[[[(2,5-difluorophenyl)methylamino]-(ethylamino)methylidene]amino]methyl]benzamide;hydroiodide
CID 111902500
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902562
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111903100

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111903051) is 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2ccnc2)cc1)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is LUCWREGDIODNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5/c1-2-25-21(27-13-18-11-19(22)7-8-20(18)23)26-12-16-3-5-17(6-4-16)14-28-10-9-24-15-28/h3-11,15H,2,12-14H2,1H3,(H2,25,26,27).
What are the key properties of 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 383.45 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111903051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).