1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

C20H23N5O2 — CID 111270893

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc2ccccc2n1C)NCC1COc2ccccc2O1
InChIInChI=1S/C20H23N5O2/c1-21-20(22-11-14-13-26-17-9-5-6-10-18(17)27-14)23-12-19-24-15-7-3-4-8-16(15)25(19)2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyUKFLIWBAVNGLJD-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.08
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (PubChem CID 111270893) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
PubChem CID111270893
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1nc2ccccc2n1C)NCC1COc2ccccc2O1
InChIInChI=1S/C20H23N5O2/c1-21-20(22-11-14-13-26-17-9-5-6-10-18(17)27-14)23-12-19-24-15-7-3-4-8-16(15)25(19)2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,23)
InChIKeyUKFLIWBAVNGLJD-UHFFFAOYSA-N
XLogP2.08
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.08
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 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-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

1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 111949836
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707730
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-2-methylguanidine
CID 75468347
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(isoquinolin-1-ylmethyl)-2-methylguanidine
CID 111270043
1-[(1-benzylimidazol-2-yl)methyl]-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylguanidine;hydroiodide
CID 111795118
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360546
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(2,5-dimethylfuran-3-yl)methyl]-2-methylguanidine
CID 111580511

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine (CID 111270893) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is C/N=C(\NCc1nc2ccccc2n1C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
The InChIKey is UKFLIWBAVNGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-21-20(22-11-14-13-26-17-9-5-6-10-18(17)27-14)23-12-19-24-15-7-3-4-8-16(15)25(19)2/h3-10,14H,11-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine has a molecular weight of 365.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111270893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).