1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine

C21H26FN5 — CID 111853628

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26FN5/c1-3-23-21(25-14-16-10-11-17(22)15(2)13-16)24-12-6-9-20-26-18-7-4-5-8-19(18)27-20/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyMJAAHELYWLJEOM-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.70
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine

1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine (PubChem CID 111853628) has the molecular formula C21H26FN5 and a molecular weight of 367.47 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
PubChem CID111853628
Molecular FormulaC21H26FN5
Molecular Weight367.47 g/mol
Exact Mass367.22
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H26FN5/c1-3-23-21(25-14-16-10-11-17(22)15(2)13-16)24-12-6-9-20-26-18-7-4-5-8-19(18)27-20/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,26,27)(H2,23,24,25)
InChIKeyMJAAHELYWLJEOM-UHFFFAOYSA-N
XLogP3.70
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluoro-3-methylphenyl)methyl]urea
CID 24612843
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893676
1-[3-(1H-benzimidazol-2-yl)propyl]-2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-ethylguanidine
CID 109432433
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267448
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708377
2-[2-(1H-benzimidazol-2-yl)ethyl]-1,3-diethylguanidine
CID 110914745
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393960
1-[3-(1H-benzimidazol-2-yl)propyl]-2-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethylguanidine;hydroiodide
CID 111950096
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232216
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111130716
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
2-[3-(1H-benzimidazol-2-yl)propyl]-1-(3-butoxypropyl)-3-ethylguanidine
CID 111239771

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine (CID 111853628) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
The InChIKey is MJAAHELYWLJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5/c1-3-23-21(25-14-16-10-11-17(22)15(2)13-16)24-12-6-9-20-26-18-7-4-5-8-19(18)27-20/h4-5,7-8,10-11,13H,3,6,9,12,14H2,1-2H3,(H,26,27)(H2,23,24,25).
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine has a molecular weight of 367.47 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine is sourced from PubChem (CID 111853628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).