2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide

C14H21ClIN3O2 — CID 110926830

IUPAC2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1cc(Cl)c2c(c1)OCCO2)NCC.I
InChIInChI=1S/C14H20ClN3O2.HI/c1-3-16-14(17-4-2)18-9-10-7-11(15)13-12(8-10)19-5-6-20-13;/h7-8H,3-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeySCGUTKGLSNKIQU-UHFFFAOYSA-N
MW425.70 g/mol
LogP2.80
Rot. Bonds4

About 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide (PubChem CID 110926830) has the molecular formula C14H21ClIN3O2 and a molecular weight of 425.70 g/mol. Its IUPAC name is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
PubChem CID110926830
Molecular FormulaC14H21ClIN3O2
Molecular Weight425.70 g/mol
Exact Mass425.04
IUPAC Name2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
SMILESCCNC(=NCc1cc(Cl)c2c(c1)OCCO2)NCC.I
InChIInChI=1S/C14H20ClN3O2.HI/c1-3-16-14(17-4-2)18-9-10-7-11(15)13-12(8-10)19-5-6-20-13;/h7-8H,3-6,9H2,1-2H3,(H2,16,17,18);1H
InChIKeySCGUTKGLSNKIQU-UHFFFAOYSA-N
XLogP2.80
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.70
LogP ≤ 52.80
H-Bond Donors ≤ 52
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'}

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Related Compounds

2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-propylguanidine
CID 111227057
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)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225540
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-cyclopropyl-3-ethylguanidine
CID 110988130
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895235
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111123916
1-butan-2-yl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-ethylguanidine
CID 110943774
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-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-(cyclopropylmethyl)-3-ethylguanidine
CID 111386270
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245
tert-butyl N-[3-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111886442
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-ethyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707986

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide?
The IUPAC name of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide (CID 110926830) is 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide is CCNC(=NCc1cc(Cl)c2c(c1)OCCO2)NCC.I.
What is the InChIKey of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide?
The InChIKey is SCGUTKGLSNKIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2.HI/c1-3-16-14(17-4-2)18-9-10-7-11(15)13-12(8-10)19-5-6-20-13;/h7-8H,3-6,9H2,1-2H3,(H2,16,17,18);1H.
What are the key properties of 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide?
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide has a molecular weight of 425.70 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide is sourced from PubChem (CID 110926830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).