1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

C19H21F2N5 — CID 111901913

IUPAC1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCc1cc(F)ccc1F
InChIInChI=1S/C19H21F2N5/c1-22-19(24-12-14-11-15(20)7-8-16(14)21)23-9-4-10-26-13-25-17-5-2-3-6-18(17)26/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H2,22,23,24)
InChIKeyYQAUTBZDCMQNTC-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine

1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (PubChem CID 111901913) has the molecular formula C19H21F2N5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
PubChem CID111901913
Molecular FormulaC19H21F2N5
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCCCn1cnc2ccccc21)NCc1cc(F)ccc1F
InChIInChI=1S/C19H21F2N5/c1-22-19(24-12-14-11-15(20)7-8-16(14)21)23-9-4-10-26-13-25-17-5-2-3-6-18(17)26/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H2,22,23,24)
InChIKeyYQAUTBZDCMQNTC-UHFFFAOYSA-N
XLogP3.07
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(benzimidazol-1-yl)propyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361421
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176464
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851593
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705636
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111214742
1-[3-(benzimidazol-1-yl)propyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111248386
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602829
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111698605
1-[3-(benzimidazol-1-yl)propyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111855980
1-[3-(benzimidazol-1-yl)propyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine
CID 111531039
3-[3-(benzimidazol-1-yl)propyl]-1-[(2,4-difluorophenyl)methyl]-1-methylurea
CID 134001610
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111780718

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine (CID 111901913) is 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is C/N=C(/NCCCn1cnc2ccccc21)NCc1cc(F)ccc1F.
What is the InChIKey of 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
The InChIKey is YQAUTBZDCMQNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N5/c1-22-19(24-12-14-11-15(20)7-8-16(14)21)23-9-4-10-26-13-25-17-5-2-3-6-18(17)26/h2-3,5-8,11,13H,4,9-10,12H2,1H3,(H2,22,23,24).
What are the key properties of 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine?
1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine has a molecular weight of 357.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzimidazol-1-yl)propyl]-3-[(2,5-difluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111901913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).