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

C18H25N7 — CID 111352916

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnn1C
InChIInChI=1S/C18H25N7/c1-14-23-16-7-4-5-8-17(16)25(14)12-6-10-20-18(19-2)21-13-15-9-11-22-24(15)3/h4-5,7-9,11H,6,10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyLIJKMRORWYPQFH-UHFFFAOYSA-N
MW339.45 g/mol
LogP1.83
Rot. Bonds6

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

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (PubChem CID 111352916) has the molecular formula C18H25N7 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
PubChem CID111352916
Molecular FormulaC18H25N7
Molecular Weight339.45 g/mol
Exact Mass339.22
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnn1C
InChIInChI=1S/C18H25N7/c1-14-23-16-7-4-5-8-17(16)25(14)12-6-10-20-18(19-2)21-13-15-9-11-22-24(15)3/h4-5,7-9,11H,6,10,12-13H2,1-3H3,(H2,19,20,21)
InChIKeyLIJKMRORWYPQFH-UHFFFAOYSA-N
XLogP1.83
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352474
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111351593
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352692
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111352602
1-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
1-[2-(tert-butylamino)ethyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111766564
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111351804
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111595485
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111553878
1-(2-imidazol-1-ylethyl)-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353120
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111352488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine (CID 111352916) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1ccnn1C.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
The InChIKey is LIJKMRORWYPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7/c1-14-23-16-7-4-5-8-17(16)25(14)12-6-10-20-18(19-2)21-13-15-9-11-22-24(15)3/h4-5,7-9,11H,6,10,12-13H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine has a molecular weight of 339.45 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine is sourced from PubChem (CID 111352916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).