1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C21H26FN5O — CID 111681970

IUPAC1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H26FN5O/c1-4-23-21(24-13-15(2)28-17-9-7-8-16(22)12-17)25-14-20-26-18-10-5-6-11-19(18)27(20)3/h5-12,15H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyPCMFLWSICZHICW-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111681970) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111681970
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Oc1cccc(F)c1
InChIInChI=1S/C21H26FN5O/c1-4-23-21(24-13-15(2)28-17-9-7-8-16(22)12-17)25-14-20-26-18-10-5-6-11-19(18)27(20)3/h5-12,15H,4,13-14H2,1-3H3,(H2,23,24,25)
InChIKeyPCMFLWSICZHICW-UHFFFAOYSA-N
XLogP3.23
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111876957
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111681714
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111681725
1-ethyl-3-[2-(2-hydroxyethyl)-4-methylpentyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111715729
1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine
CID 111346907
1-[2-(3-methoxyphenoxy)propyl]-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111678939
N-ethyl-2-[[ethylamino-[2-(3-fluorophenoxy)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111681213
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111418001
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111681078
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111250424
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)guanidine;hydroiodide
CID 111681047
1-ethyl-2-[(1-methylbenzimidazol-2-yl)methyl]-3-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111674359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111681970) is 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1nc2ccccc2n1C)NCC(C)Oc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is PCMFLWSICZHICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/c1-4-23-21(24-13-15(2)28-17-9-7-8-16(22)12-17)25-14-20-26-18-10-5-6-11-19(18)27(20)3/h5-12,15H,4,13-14H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 383.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenoxy)propyl]-2-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111681970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).