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

C19H30IN3O3 — CID 119164636

IUPAC2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCCC1(CC)C(/N=C(\N)Nc2ccc3c(c2)OCCCO3)CC1OC.I
InChIInChI=1S/C19H29N3O3.HI/c1-4-19(5-2)16(12-17(19)23-3)22-18(20)21-13-7-8-14-15(11-13)25-10-6-9-24-14;/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyHOZBKFPJDDQCHE-UHFFFAOYSA-N
MW475.37 g/mol
LogP3.79
Rot. Bonds5

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

2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (PubChem CID 119164636) has the molecular formula C19H30IN3O3 and a molecular weight of 475.37 g/mol. Its IUPAC name is 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
PubChem CID119164636
Molecular FormulaC19H30IN3O3
Molecular Weight475.37 g/mol
Exact Mass475.13
IUPAC Name2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
SMILESCCC1(CC)C(/N=C(\N)Nc2ccc3c(c2)OCCCO3)CC1OC.I
InChIInChI=1S/C19H29N3O3.HI/c1-4-19(5-2)16(12-17(19)23-3)22-18(20)21-13-7-8-14-15(11-13)25-10-6-9-24-14;/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H3,20,21,22);1H
InChIKeyHOZBKFPJDDQCHE-UHFFFAOYSA-N
XLogP3.79
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.37
LogP ≤ 53.79
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'}

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methoxy-2,2-dimethylcyclobutyl)guanidine;hydroiodide
CID 119152209
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
2-(2-cyclopropyl-2-methoxyethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine
CID 122096559
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-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 119118555
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 119118816
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
2-(2,2-difluoroethyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 119151910
1-(3,4-dimethylphenyl)-2-(3-methoxyspiro[3.3]heptan-1-yl)guanidine
CID 122098951
2-[4-(diethylamino)butyl]-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide
CID 111060028

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide (CID 119164636) is 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is CCC1(CC)C(/N=C(\N)Nc2ccc3c(c2)OCCCO3)CC1OC.I.
What is the InChIKey of 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
The InChIKey is HOZBKFPJDDQCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-4-19(5-2)16(12-17(19)23-3)22-18(20)21-13-7-8-14-15(11-13)25-10-6-9-24-14;/h7-8,11,16-17H,4-6,9-10,12H2,1-3H3,(H3,20,21,22);1H.
What are the key properties of 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide?
2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-3-methoxycyclobutyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)guanidine;hydroiodide is sourced from PubChem (CID 119164636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).