2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide

C15H23ClIN3O2 — CID 91659402

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cc(Cl)c2c(c1)OCCCO2.I
InChIInChI=1S/C15H22ClN3O2.HI/c1-3-19(4-2)15(17)18-10-11-8-12(16)14-13(9-11)20-6-5-7-21-14;/h8-9H,3-7,10H2,1-2H3,(H2,17,18);1H
InChIKeyPMNJYUWIPUJOPC-UHFFFAOYSA-N
MW439.73 g/mol
LogP3.28
Rot. Bonds4

About 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 91659402) has the molecular formula C15H23ClIN3O2 and a molecular weight of 439.73 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID91659402
Molecular FormulaC15H23ClIN3O2
Molecular Weight439.73 g/mol
Exact Mass439.05
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/Cc1cc(Cl)c2c(c1)OCCCO2.I
InChIInChI=1S/C15H22ClN3O2.HI/c1-3-19(4-2)15(17)18-10-11-8-12(16)14-13(9-11)20-6-5-7-21-14;/h8-9H,3-7,10H2,1-2H3,(H2,17,18);1H
InChIKeyPMNJYUWIPUJOPC-UHFFFAOYSA-N
XLogP3.28
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;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

N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 119117665
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225540
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111123916
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111386220
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270
1-butan-2-yl-2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethylguanidine
CID 110944810
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(3,4-dihydro-2H-chromen-4-yl)guanidine;hydroiodide
CID 119140687
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111386260
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-prop-2-enylguanidine;hydroiodide
CID 110980474
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide (CID 91659402) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/Cc1cc(Cl)c2c(c1)OCCCO2.I.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is PMNJYUWIPUJOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2.HI/c1-3-19(4-2)15(17)18-10-11-8-12(16)14-13(9-11)20-6-5-7-21-14;/h8-9H,3-7,10H2,1-2H3,(H2,17,18);1H.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 439.73 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 91659402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).