1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

C24H27N5O — CID 111602523

IUPAC1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C24H27N5O/c1-18-20-10-6-7-11-21(20)30-22(18)16-28-24(25-2)27-13-12-23-26-14-15-29(23)17-19-8-4-3-5-9-19/h3-11,14-15H,12-13,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyLWQABDFZMZXDSX-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.89
Rot. Bonds7

About 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine

1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (PubChem CID 111602523) has the molecular formula C24H27N5O and a molecular weight of 401.51 g/mol. Its IUPAC name is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
PubChem CID111602523
Molecular FormulaC24H27N5O
Molecular Weight401.51 g/mol
Exact Mass401.22
IUPAC Name1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1nccn1Cc1ccccc1)NCc1oc2ccccc2c1C
InChIInChI=1S/C24H27N5O/c1-18-20-10-6-7-11-21(20)30-22(18)16-28-24(25-2)27-13-12-23-26-14-15-29(23)17-19-8-4-3-5-9-19/h3-11,14-15H,12-13,16-17H2,1-2H3,(H2,25,27,28)
InChIKeyLWQABDFZMZXDSX-UHFFFAOYSA-N
XLogP3.89
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-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

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111603396
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-propylguanidine
CID 111228267
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376625
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942587
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474090
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111339368
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine
CID 111603265
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224755
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866383
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-(1-benzylpiperidin-4-yl)-2-methylguanidine;hydroiodide
CID 110987447
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111404907
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-methylguanidine
CID 111388678

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine (CID 111602523) is 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is C/N=C(\NCCc1nccn1Cc1ccccc1)NCc1oc2ccccc2c1C.
What is the InChIKey of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
The InChIKey is LWQABDFZMZXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O/c1-18-20-10-6-7-11-21(20)30-22(18)16-28-24(25-2)27-13-12-23-26-14-15-29(23)17-19-8-4-3-5-9-19/h3-11,14-15H,12-13,16-17H2,1-2H3,(H2,25,27,28).
What are the key properties of 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine?
1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine has a molecular weight of 401.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-benzylimidazol-2-yl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine is sourced from PubChem (CID 111602523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).