1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide

C17H26IN3O3 — CID 119152209

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
SMILESCOC1CC(/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1(C)C.I
InChIInChI=1S/C17H25N3O3.HI/c1-17(2)14(10-15(17)21-3)20-16(18)19-11-5-6-12-13(9-11)23-8-4-7-22-12;/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyFDOFSGDCAZJNPC-UHFFFAOYSA-N
MW447.32 g/mol
LogP3.01
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide (PubChem CID 119152209) has the molecular formula C17H26IN3O3 and a molecular weight of 447.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
PubChem CID119152209
Molecular FormulaC17H26IN3O3
Molecular Weight447.32 g/mol
Exact Mass447.10
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
SMILESCOC1CC(/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1(C)C.I
InChIInChI=1S/C17H25N3O3.HI/c1-17(2)14(10-15(17)21-3)20-16(18)19-11-5-6-12-13(9-11)23-8-4-7-22-12;/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H
InChIKeyFDOFSGDCAZJNPC-UHFFFAOYSA-N
XLogP3.01
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 53.01
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;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

2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119164636
2-(3-methoxy-2,2-dimethylcyclobutyl)-1-(3-methylphenyl)guanidine
CID 119152223
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine;hydroiodide
CID 119148266
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methoxyethyl)guanidine;hydroiodide
CID 111022579
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4-methoxycyclohexyl)methyl]guanidine;hydroiodide
CID 119148514
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(4-propan-2-ylphenyl)cyclopropyl]guanidine;hydroiodide
CID 111818803
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(1-methylcyclopentyl)methyl]guanidine
CID 111807732
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2-fluorophenyl)cyclopropyl]guanidine;hydroiodide
CID 111101086
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
2-(2-cyclopropyl-2-methoxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 122096559
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide (CID 119152209) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide is COC1CC(/N=C(\N)Nc2ccc3c(c2)OCCCO3)C1(C)C.I.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
The InChIKey is FDOFSGDCAZJNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3.HI/c1-17(2)14(10-15(17)21-3)20-16(18)19-11-5-6-12-13(9-11)23-8-4-7-22-12;/h5-6,9,14-15H,4,7-8,10H2,1-3H3,(H3,18,19,20);1H.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide has a molecular weight of 447.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide is sourced from PubChem (CID 119152209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).