1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

C24H32N4O4 — CID 111846149

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32N4O4/c1-2-25-24(27-17-20-6-7-22-23(15-20)32-18-31-22)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,2,8-13,16-18H2,1H3,(H2,25,26,27)
InChIKeyJQEZZXBNSTVGDV-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.38
Rot. Bonds9

About 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (PubChem CID 111846149) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
PubChem CID111846149
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H32N4O4/c1-2-25-24(27-17-20-6-7-22-23(15-20)32-18-31-22)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,2,8-13,16-18H2,1H3,(H2,25,26,27)
InChIKeyJQEZZXBNSTVGDV-UHFFFAOYSA-N
XLogP2.38
TPSA76.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.38
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

1-ethyl-2-[(3-methylphenyl)methyl]-3-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111900717
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111844554
1-(1,3-benzodioxol-5-ylmethyl)-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111845184
1-(1,3-benzodioxol-5-ylmethyl)-2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111845668
1-ethyl-3-(2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111180353
1-ethyl-3-(3-methoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973908
1-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415496
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374882
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111607303
1-cyclopropyl-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 75535412
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111361577
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249481

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine (CID 111846149) is 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(OCCN2CCOCC2)c1)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
The InChIKey is JQEZZXBNSTVGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-2-25-24(27-17-20-6-7-22-23(15-20)32-18-31-22)26-16-19-4-3-5-21(14-19)30-13-10-28-8-11-29-12-9-28/h3-7,14-15H,2,8-13,16-18H2,1H3,(H2,25,26,27).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine has a molecular weight of 440.54 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-ethyl-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111846149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).