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

C18H22N4O2 — CID 111193848

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1ccccn1
InChIInChI=1S/C18H22N4O2/c1-19-18(22-11-8-15-4-2-3-9-20-15)21-10-7-14-5-6-16-17(12-14)24-13-23-16/h2-6,9,12H,7-8,10-11,13H2,1H3,(H2,19,21,22)
InChIKeyVJCZJEPFHDIGHL-UHFFFAOYSA-N
MW326.40 g/mol
LogP1.76
Rot. Bonds6

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111193848) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111193848
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1ccccn1
InChIInChI=1S/C18H22N4O2/c1-19-18(22-11-8-15-4-2-3-9-20-15)21-10-7-14-5-6-16-17(12-14)24-13-23-16/h2-6,9,12H,7-8,10-11,13H2,1H3,(H2,19,21,22)
InChIKeyVJCZJEPFHDIGHL-UHFFFAOYSA-N
XLogP1.76
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111194059
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine
CID 111379957
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970576
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362476
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192291
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-prop-2-ynylguanidine
CID 111379227
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylguanidine;hydroiodide
CID 119131385
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine
CID 111845073
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191829

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine (CID 111193848) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(/NCCc1ccc2c(c1)OCO2)NCCc1ccccn1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is VJCZJEPFHDIGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-19-18(22-11-8-15-4-2-3-9-20-15)21-10-7-14-5-6-16-17(12-14)24-13-23-16/h2-6,9,12H,7-8,10-11,13H2,1H3,(H2,19,21,22).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 326.40 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111193848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).