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

C22H30N4O4 — CID 111381037

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C22H30N4O4/c1-16-3-5-19(30-16)18(26-9-11-27-12-10-26)14-25-22(23-2)24-8-7-17-4-6-20-21(13-17)29-15-28-20/h3-6,13,18H,7-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyAMHRQFJSBUXVKR-UHFFFAOYSA-N
MW414.51 g/mol
LogP2.10
Rot. Bonds7

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111381037) 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]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111381037
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1ccc(C)o1)N1CCOCC1
InChIInChI=1S/C22H30N4O4/c1-16-3-5-19(30-16)18(26-9-11-27-12-10-26)14-25-22(23-2)24-8-7-17-4-6-20-21(13-17)29-15-28-20/h3-6,13,18H,7-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyAMHRQFJSBUXVKR-UHFFFAOYSA-N
XLogP2.10
TPSA80.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 52.10
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111380324
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111396549
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111380620
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine
CID 111292025
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193018
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315308
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421197
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110997162
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine (CID 111381037) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1ccc(C)o1)N1CCOCC1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is AMHRQFJSBUXVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-16-3-5-19(30-16)18(26-9-11-27-12-10-26)14-25-22(23-2)24-8-7-17-4-6-20-21(13-17)29-15-28-20/h3-6,13,18H,7-12,14-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 414.51 g/mol, XLogP of 2.10, 7 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]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111381037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).