3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C20H26IN3O3 — CID 111272728

IUPAC3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1COc2ccccc2O1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H25N3O3.HI/c1-21-20(23(2)13-15-8-10-16(24-3)11-9-15)22-12-17-14-25-18-6-4-5-7-19(18)26-17;/h4-11,17H,12-14H2,1-3H3,(H,21,22);1H
InChIKeyJDKAMVPWHAENFE-UHFFFAOYSA-N
MW483.35 g/mol
LogP3.16
Rot. Bonds5

About 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111272728) has the molecular formula C20H26IN3O3 and a molecular weight of 483.35 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111272728
Molecular FormulaC20H26IN3O3
Molecular Weight483.35 g/mol
Exact Mass483.10
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESC/N=C(/NCC1COc2ccccc2O1)N(C)Cc1ccc(OC)cc1.I
InChIInChI=1S/C20H25N3O3.HI/c1-21-20(23(2)13-15-8-10-16(24-3)11-9-15)22-12-17-14-25-18-6-4-5-7-19(18)26-17;/h4-11,17H,12-14H2,1-3H3,(H,21,22);1H
InChIKeyJDKAMVPWHAENFE-UHFFFAOYSA-N
XLogP3.16
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide 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-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-methoxyphenyl)methyl]thiourea
CID 8749780
3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307747
3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272176
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272884
1-benzyl-3-[2-(4-methoxyphenyl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 110951173
1-[(4-methoxyphenyl)methyl]-3-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111271318
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111271914
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111272716
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1-methylurea
CID 35674467
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111272322
1-[(4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)propyl]-1,2-dimethylguanidine;hydroiodide
CID 111272740
3-[2-(2-methoxyphenoxy)propyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111503212

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111272728) is 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is C/N=C(/NCC1COc2ccccc2O1)N(C)Cc1ccc(OC)cc1.I.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is JDKAMVPWHAENFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.HI/c1-21-20(23(2)13-15-8-10-16(24-3)11-9-15)22-12-17-14-25-18-6-4-5-7-19(18)26-17;/h4-11,17H,12-14H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 483.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111272728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).