1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

C20H23N3O3 — CID 111380073

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H23N3O3/c1-21-20(23-12-16-11-15-4-2-3-5-17(15)26-16)22-9-8-14-6-7-18-19(10-14)25-13-24-18/h2-7,10,16H,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyIUUFJZLHLDIYRD-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.13
Rot. Bonds5

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (PubChem CID 111380073) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
PubChem CID111380073
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
SMILESC/N=C(\NCCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2O1
InChIInChI=1S/C20H23N3O3/c1-21-20(23-12-16-11-15-4-2-3-5-17(15)26-16)22-9-8-14-6-7-18-19(10-14)25-13-24-18/h2-7,10,16H,8-9,11-13H2,1H3,(H2,21,22,23)
InChIKeyIUUFJZLHLDIYRD-UHFFFAOYSA-N
XLogP2.13
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.13
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)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine
CID 111950181
1-[2-(3,5-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111949538
N-[4-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111950539
N-[2-[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111928524
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863934
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360289
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110940538
1-[2-(2,6-difluorophenyl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 111950470
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111379966
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methylurea
CID 51118248

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine (CID 111380073) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is C/N=C(\NCCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2O1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
The InChIKey is IUUFJZLHLDIYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-21-20(23-12-16-11-15-4-2-3-5-17(15)26-16)22-9-8-14-6-7-18-19(10-14)25-13-24-18/h2-7,10,16H,8-9,11-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine has a molecular weight of 353.42 g/mol, XLogP of 2.13, 5 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]-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methylguanidine is sourced from PubChem (CID 111380073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).