1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

C18H28N4O2 — CID 111262661

IUPAC1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC1COc2ccccc2O1
InChIInChI=1S/C18H28N4O2/c1-3-22-10-6-7-14(22)11-20-18(19-2)21-12-15-13-23-16-8-4-5-9-17(16)24-15/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyKKFDZSHTLQGJRY-UHFFFAOYSA-N
MW332.45 g/mol
LogP1.48
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine

1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (PubChem CID 111262661) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
PubChem CID111262661
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
SMILESCCN1CCCC1CN/C(=N\C)NCC1COc2ccccc2O1
InChIInChI=1S/C18H28N4O2/c1-3-22-10-6-7-14(22)11-20-18(19-2)21-12-15-13-23-16-8-4-5-9-17(16)24-15/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H2,19,20,21)
InChIKeyKKFDZSHTLQGJRY-UHFFFAOYSA-N
XLogP1.48
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 51.48
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-[(1-ethylpiperidin-3-yl)methyl]-2-methylguanidine
CID 111270389
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propylguanidine
CID 75371551
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111260611
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-propan-2-ylguanidine
CID 111124711
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111270661
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111224649
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111270065
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111260529
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941406
1-[2-(dimethylamino)-2-phenylethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111260528
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111271024
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[(1-methyl-2-thiophen-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111666065

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine (CID 111262661) is 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is CCN1CCCC1CN/C(=N\C)NCC1COc2ccccc2O1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
The InChIKey is KKFDZSHTLQGJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-3-22-10-6-7-14(22)11-20-18(19-2)21-12-15-13-23-16-8-4-5-9-17(16)24-15/h4-5,8-9,14-15H,3,6-7,10-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine?
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine has a molecular weight of 332.45 g/mol, XLogP of 1.48, 5 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-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111262661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).