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

C18H22ClN3O3 — CID 110937676

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H22ClN3O3/c1-2-20-18(22-12-14-4-3-7-23-14)21-6-5-13-10-15(19)17-16(11-13)24-8-9-25-17/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H2,20,21,22)
InChIKeyPKDDFCQRIIIGGO-UHFFFAOYSA-N
MW363.85 g/mol
LogP3.00
Rot. Bonds6

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

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (PubChem CID 110937676) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
PubChem CID110937676
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccco1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C18H22ClN3O3/c1-2-20-18(22-12-14-4-3-7-23-14)21-6-5-13-10-15(19)17-16(11-13)24-8-9-25-17/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H2,20,21,22)
InChIKeyPKDDFCQRIIIGGO-UHFFFAOYSA-N
XLogP3.00
TPSA68.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 53.00
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'}

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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-(4-chlorophenyl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110938060
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
N-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(furan-2-yl)propanamide
CID 24630311
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
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-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
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
N-[2-[[N'-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927245

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-(furan-2-ylmethyl)guanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine (CID 110937676) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccco1)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-(furan-2-ylmethyl)guanidine?
The InChIKey is PKDDFCQRIIIGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-2-20-18(22-12-14-4-3-7-23-14)21-6-5-13-10-15(19)17-16(11-13)24-8-9-25-17/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine has a molecular weight of 363.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-(furan-2-ylmethyl)guanidine is sourced from PubChem (CID 110937676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).