1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

C19H25ClN4O2S — CID 111535660

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H25ClN4O2S/c1-3-14-11-23-17(27-14)12-24-19(21-4-2)22-6-5-13-9-15(20)18-16(10-13)25-7-8-26-18/h9-11H,3-8,12H2,1-2H3,(H2,21,22,24)
InChIKeyBCAJVXRZGYTUCB-UHFFFAOYSA-N
MW408.96 g/mol
LogP3.43
Rot. Bonds7

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111535660) has the molecular formula C19H25ClN4O2S and a molecular weight of 408.96 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
PubChem CID111535660
Molecular FormulaC19H25ClN4O2S
Molecular Weight408.96 g/mol
Exact Mass408.14
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ncc(CC)s1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H25ClN4O2S/c1-3-14-11-23-17(27-14)12-24-19(21-4-2)22-6-5-13-9-15(20)18-16(10-13)25-7-8-26-18/h9-11H,3-8,12H2,1-2H3,(H2,21,22,24)
InChIKeyBCAJVXRZGYTUCB-UHFFFAOYSA-N
XLogP3.43
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.96
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937676
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
1-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine;hydroiodide
CID 111536220
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
CID 110971941
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111852261
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021165
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111513307
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111895235
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225540
3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
CID 111852335

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111535660) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is CCN/C(=N\Cc1ncc(CC)s1)NCCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
The InChIKey is BCAJVXRZGYTUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4O2S/c1-3-14-11-23-17(27-14)12-24-19(21-4-2)22-6-5-13-9-15(20)18-16(10-13)25-7-8-26-18/h9-11H,3-8,12H2,1-2H3,(H2,21,22,24).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 408.96 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111535660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).