1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine

C22H29N3O3 — CID 111270101

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NCC1COc2ccccc2O1
InChIInChI=1S/C22H29N3O3/c1-4-23-22(24-13-16(2)18-9-5-6-10-19(18)26-3)25-14-17-15-27-20-11-7-8-12-21(20)28-17/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyCXFMRDYYRDSYDS-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.19
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine (PubChem CID 111270101) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
PubChem CID111270101
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1OC)NCC1COc2ccccc2O1
InChIInChI=1S/C22H29N3O3/c1-4-23-22(24-13-16(2)18-9-5-6-10-19(18)26-3)25-14-17-15-27-20-11-7-8-12-21(20)28-17/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,25)
InChIKeyCXFMRDYYRDSYDS-UHFFFAOYSA-N
XLogP3.19
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.19
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-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111218124
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111270207
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(3-methylmorpholin-4-yl)propyl]guanidine;hydroiodide
CID 111837410
1-ethyl-2-[2-(2-methoxyphenyl)propyl]-3-propylguanidine;hydroiodide
CID 111225492
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111271049
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxyphenoxy)propanamide
CID 100581046
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266924
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111271046
1-butan-2-yl-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 110945323
N-[2-[[N-ethyl-N'-[2-(2-methoxyphenyl)propyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111928297
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215961
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyphenyl)urea
CID 51168449

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine (CID 111270101) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine is CCN/C(=N\CC(C)c1ccccc1OC)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
The InChIKey is CXFMRDYYRDSYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-4-23-22(24-13-16(2)18-9-5-6-10-19(18)26-3)25-14-17-15-27-20-11-7-8-12-21(20)28-17/h5-12,16-17H,4,13-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine has a molecular weight of 383.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[2-(2-methoxyphenyl)propyl]guanidine is sourced from PubChem (CID 111270101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).