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

C18H23ClIN3O2S — CID 111386220

IUPAC2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NCc1ccsc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(21-10-13-4-7-25-12-13)22-11-14-8-15(19)17-16(9-14)23-5-3-6-24-17;/h4,7-9,12H,2-3,5-6,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyHVHJZNJVRZDKMH-UHFFFAOYSA-N
MW507.83 g/mol
LogP4.44
Rot. Bonds5

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

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111386220) has the molecular formula C18H23ClIN3O2S and a molecular weight of 507.83 g/mol. Its IUPAC name is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
PubChem CID111386220
Molecular FormulaC18H23ClIN3O2S
Molecular Weight507.83 g/mol
Exact Mass507.02
IUPAC Name2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NCc1ccsc1.I
InChIInChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(21-10-13-4-7-25-12-13)22-11-14-8-15(19)17-16(9-14)23-5-3-6-24-17;/h4,7-9,12H,2-3,5-6,10-11H2,1H3,(H2,20,21,22);1H
InChIKeyHVHJZNJVRZDKMH-UHFFFAOYSA-N
XLogP4.44
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.83
LogP ≤ 54.44
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

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377029
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
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-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-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216918
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972344
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111313446

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111386220) is 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(Cl)c2c(c1)OCCCO2)NCc1ccsc1.I.
What is the InChIKey of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is HVHJZNJVRZDKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S.HI/c1-2-20-18(21-10-13-4-7-25-12-13)22-11-14-8-15(19)17-16(9-14)23-5-3-6-24-17;/h4,7-9,12H,2-3,5-6,10-11H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide?
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 507.83 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-ethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111386220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).