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

C20H31ClN4O3 — CID 110971941

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H31ClN4O3/c1-2-22-20(23-5-3-7-25-8-10-26-11-9-25)24-6-4-16-14-17(21)19-18(15-16)27-12-13-28-19/h14-15H,2-13H2,1H3,(H2,22,23,24)
InChIKeyRAELNTZPZIYPBI-UHFFFAOYSA-N
MW410.95 g/mol
LogP1.93
Rot. Bonds8

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

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 110971941) has the molecular formula C20H31ClN4O3 and a molecular weight of 410.95 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
PubChem CID110971941
Molecular FormulaC20H31ClN4O3
Molecular Weight410.95 g/mol
Exact Mass410.21
IUPAC Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CCCN1CCOCC1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H31ClN4O3/c1-2-22-20(23-5-3-7-25-8-10-26-11-9-25)24-6-4-16-14-17(21)19-18(15-16)27-12-13-28-19/h14-15H,2-13H2,1H3,(H2,22,23,24)
InChIKeyRAELNTZPZIYPBI-UHFFFAOYSA-N
XLogP1.93
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.95
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972344
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111021165
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-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409684
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-(2-chlorophenyl)ethyl]-3-ethyl-2-(4-morpholin-4-ylbutyl)guanidine
CID 111883185
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(3-phenylpropyl)guanidine
CID 110972271
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111655945
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(furan-2-ylmethyl)guanidine
CID 110937676
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110973033
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

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-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine (CID 110971941) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CCCN1CCOCC1)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-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is RAELNTZPZIYPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-2-22-20(23-5-3-7-25-8-10-26-11-9-25)24-6-4-16-14-17(21)19-18(15-16)27-12-13-28-19/h14-15H,2-13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 410.95 g/mol, XLogP of 1.93, 8 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-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 110971941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).