2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C25H31N7 — CID 111952055

IUPAC2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C25H31N7/c1-5-26-25(28-15-22-18(2)30-31(4)19(22)3)27-14-20-10-12-21(13-11-20)16-32-17-29-23-8-6-7-9-24(23)32/h6-13,17H,5,14-16H2,1-4H3,(H2,26,27,28)
InChIKeyBYXORFHCAUYQAY-UHFFFAOYSA-N
MW429.57 g/mol
LogP3.69
Rot. Bonds7

About 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111952055) has the molecular formula C25H31N7 and a molecular weight of 429.57 g/mol. Its IUPAC name is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111952055
Molecular FormulaC25H31N7
Molecular Weight429.57 g/mol
Exact Mass429.26
IUPAC Name2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCc1c(C)nn(C)c1C
InChIInChI=1S/C25H31N7/c1-5-26-25(28-15-22-18(2)30-31(4)19(22)3)27-14-20-10-12-21(13-11-20)16-32-17-29-23-8-6-7-9-24(23)32/h6-13,17H,5,14-16H2,1-4H3,(H2,26,27,28)
InChIKeyBYXORFHCAUYQAY-UHFFFAOYSA-N
XLogP3.69
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-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-[(4-methoxyphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111781830
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988468
1-ethyl-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950827
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111945173
1-ethyl-2-(furan-3-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 119151583
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972119
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234423
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine
CID 111189244
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111189243
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952882
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine
CID 111657170

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111952055) is 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccc(Cn2cnc3ccccc32)cc1)NCc1c(C)nn(C)c1C.
What is the InChIKey of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is BYXORFHCAUYQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7/c1-5-26-25(28-15-22-18(2)30-31(4)19(22)3)27-14-20-10-12-21(13-11-20)16-32-17-29-23-8-6-7-9-24(23)32/h6-13,17H,5,14-16H2,1-4H3,(H2,26,27,28).
What are the key properties of 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 429.57 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111952055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).