2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

C23H27N7 — CID 111351804

IUPAC2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H27N7/c1-18-28-21-11-6-7-12-22(21)29(18)14-8-13-25-23(24-2)26-15-19-16-27-30(17-19)20-9-4-3-5-10-20/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyHESHPVWFUGQZNB-UHFFFAOYSA-N
MW401.52 g/mol
LogP3.29
Rot. Bonds7

About 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine

2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (PubChem CID 111351804) has the molecular formula C23H27N7 and a molecular weight of 401.52 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
PubChem CID111351804
Molecular FormulaC23H27N7
Molecular Weight401.52 g/mol
Exact Mass401.23
IUPAC Name2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C23H27N7/c1-18-28-21-11-6-7-12-22(21)29(18)14-8-13-25-23(24-2)26-15-19-16-27-30(17-19)20-9-4-3-5-10-20/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H2,24,25,26)
InChIKeyHESHPVWFUGQZNB-UHFFFAOYSA-N
XLogP3.29
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 53.29
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-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111796503
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
2-methyl-1-pentyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine
CID 111129535
1-butyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111151025
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111352916
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352904
2-methyl-1-[(1-phenylpyrazol-4-yl)methyl]-3-propylguanidine
CID 111227893
1-hexyl-2-methyl-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111161492
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111352350
1-[[2-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352544
2-methyl-1-(2-phenylethyl)-3-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111135340

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine (CID 111351804) is 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine is C/N=C(/NCCCn1c(C)nc2ccccc21)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
The InChIKey is HESHPVWFUGQZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7/c1-18-28-21-11-6-7-12-22(21)29(18)14-8-13-25-23(24-2)26-15-19-16-27-30(17-19)20-9-4-3-5-10-20/h3-7,9-12,16-17H,8,13-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine?
2-methyl-1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[(1-phenylpyrazol-4-yl)methyl]guanidine has a molecular weight of 401.52 g/mol, XLogP of 3.29, 7 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-[(1-phenylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111351804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).