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

C20H31ClN4O3 — CID 111021165

IUPAC1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H31ClN4O3/c1-3-22-20(24-14-15(2)25-6-8-26-9-7-25)23-5-4-16-12-17(21)19-18(13-16)27-10-11-28-19/h12-13,15H,3-11,14H2,1-2H3,(H2,22,23,24)
InChIKeyKHLVJDMJCAQFBI-UHFFFAOYSA-N
MW410.95 g/mol
LogP1.93
Rot. Bonds7

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

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111021165) 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-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111021165
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-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C20H31ClN4O3/c1-3-22-20(24-14-15(2)25-6-8-26-9-7-25)23-5-4-16-12-17(21)19-18(13-16)27-10-11-28-19/h12-13,15H,3-11,14H2,1-2H3,(H2,22,23,24)
InChIKeyKHLVJDMJCAQFBI-UHFFFAOYSA-N
XLogP1.93
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(3-morpholin-4-ylpropyl)guanidine
CID 110971941
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021468
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021774
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
1,3-diethyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 110915060
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021480
3,4-dichloro-N-[2-[[N-ethyl-N'-(2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide
CID 111020933
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-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111535660
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-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine (CID 111021165) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-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-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)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-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is KHLVJDMJCAQFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN4O3/c1-3-22-20(24-14-15(2)25-6-8-26-9-7-25)23-5-4-16-12-17(21)19-18(13-16)27-10-11-28-19/h12-13,15H,3-11,14H2,1-2H3,(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-(2-morpholin-4-ylpropyl)guanidine?
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 410.95 g/mol, XLogP of 1.93, 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-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111021165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).