3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide

C20H32ClIN4O3 — CID 111852335

IUPAC3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1cc(Cl)c2c(c1)OCCO2.I
InChIInChI=1S/C20H31ClN4O3.HI/c1-4-22-20(24-10-8-18(26)25(5-2)6-3)23-9-7-15-13-16(21)19-17(14-15)27-11-12-28-19;/h13-14H,4-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyYTMGUHYOEILUOT-UHFFFAOYSA-N
MW538.86 g/mol
LogP3.09
Rot. Bonds9

About 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide

3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide (PubChem CID 111852335) has the molecular formula C20H32ClIN4O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
PubChem CID111852335
Molecular FormulaC20H32ClIN4O3
Molecular Weight538.86 g/mol
Exact Mass538.12
IUPAC Name3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N(CC)CC)NCCc1cc(Cl)c2c(c1)OCCO2.I
InChIInChI=1S/C20H31ClN4O3.HI/c1-4-22-20(24-10-8-18(26)25(5-2)6-3)23-9-7-15-13-16(21)19-17(14-15)27-11-12-28-19;/h13-14H,4-12H2,1-3H3,(H2,22,23,24);1H
InChIKeyYTMGUHYOEILUOT-UHFFFAOYSA-N
XLogP3.09
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.86
LogP ≤ 53.09
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

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-(3-morpholin-4-ylpropyl)guanidine
CID 110971941
2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110926830
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409684
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-ethyl-3-propylguanidine
CID 111227057
1-butan-2-yl-2-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 110944009
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The IUPAC name of 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide (CID 111852335) is 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The canonical SMILES for 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)N(CC)CC)NCCc1cc(Cl)c2c(c1)OCCO2.I.
What is the InChIKey of 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
The InChIKey is YTMGUHYOEILUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3.HI/c1-4-22-20(24-10-8-18(26)25(5-2)6-3)23-9-7-15-13-16(21)19-17(14-15)27-11-12-28-19;/h13-14H,4-12H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide?
3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide has a molecular weight of 538.86 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethylamino]-(ethylamino)methylidene]amino]-N,N-diethylpropanamide;hydroiodide is sourced from PubChem (CID 111852335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).