1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

C17H26ClN3O4 — CID 111405075

IUPAC1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H26ClN3O4/c1-19-17(20-4-3-5-23-7-6-22-2)21-12-13-10-14(18)16-15(11-13)24-8-9-25-16/h10-11H,3-9,12H2,1-2H3,(H2,19,20,21)
InChIKeyCNSUOHHVBWUGST-UHFFFAOYSA-N
MW371.87 g/mol
LogP1.83
Rot. Bonds9

About 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (PubChem CID 111405075) has the molecular formula C17H26ClN3O4 and a molecular weight of 371.87 g/mol. Its IUPAC name is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
PubChem CID111405075
Molecular FormulaC17H26ClN3O4
Molecular Weight371.87 g/mol
Exact Mass371.16
IUPAC Name1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
SMILESC/N=C(\NCCCOCCOC)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C17H26ClN3O4/c1-19-17(20-4-3-5-23-7-6-22-2)21-12-13-10-14(18)16-15(11-13)24-8-9-25-16/h10-11H,3-9,12H2,1-2H3,(H2,19,20,21)
InChIKeyCNSUOHHVBWUGST-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376263
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111201226
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111231789
1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111852257
1-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine;hydroiodide
CID 111278578
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
2-[3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propoxy]ethanol
CID 103992734
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-5-methoxypentanamide
CID 60603260

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The IUPAC name of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine (CID 111405075) is 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is C/N=C(\NCCCOCCOC)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
The InChIKey is CNSUOHHVBWUGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN3O4/c1-19-17(20-4-3-5-23-7-6-22-2)21-12-13-10-14(18)16-15(11-13)24-8-9-25-16/h10-11H,3-9,12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine?
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine has a molecular weight of 371.87 g/mol, XLogP of 1.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine is sourced from PubChem (CID 111405075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).