1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine

C22H30N4O4 — CID 111777340

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
SMILESc1coc(CCN/C(=N\CCN2CCOCC2)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H30N4O4/c1-2-19(28-13-1)6-8-24-22(25-9-10-26-11-14-27-15-12-26)23-7-5-18-3-4-20-21(16-18)30-17-29-20/h1-4,13,16H,5-12,14-15,17H2,(H2,23,24,25)
InChIKeyHJAUNIRARHBDQF-UHFFFAOYSA-N
MW414.51 g/mol
LogP1.66
Rot. Bonds9

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine (PubChem CID 111777340) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
PubChem CID111777340
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine
SMILESc1coc(CCN/C(=N\CCN2CCOCC2)NCCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H30N4O4/c1-2-19(28-13-1)6-8-24-22(25-9-10-26-11-14-27-15-12-26)23-7-5-18-3-4-20-21(16-18)30-17-29-20/h1-4,13,16H,5-12,14-15,17H2,(H2,23,24,25)
InChIKeyHJAUNIRARHBDQF-UHFFFAOYSA-N
XLogP1.66
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1,3-benzodioxol-5-ylmethyl)-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111353328
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[2-(furan-2-yl)ethyl]guanidine
CID 111354784
1-[2-(3-fluorophenyl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111355227
1-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)-3-prop-2-enylguanidine
CID 136924075
1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)-2-propylguanidine
CID 111226057
2-benzyl-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187993
2-[[[2-(1,3-benzodioxol-5-yl)ethylamino]-(2-morpholin-4-ylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111777746
1-[2-(furan-2-yl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111777259
2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111753600
1-[2-(furan-2-yl)ethyl]-2-(furan-2-ylmethyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110938477
tert-butyl N-[2-[[N-[2-(furan-2-yl)ethyl]-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111777217
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111380739

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine (CID 111777340) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine is c1coc(CCN/C(=N\CCN2CCOCC2)NCCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine?
The InChIKey is HJAUNIRARHBDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-2-19(28-13-1)6-8-24-22(25-9-10-26-11-14-27-15-12-26)23-7-5-18-3-4-20-21(16-18)30-17-29-20/h1-4,13,16H,5-12,14-15,17H2,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine has a molecular weight of 414.51 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(furan-2-yl)ethyl]-2-(2-morpholin-4-ylethyl)guanidine is sourced from PubChem (CID 111777340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).