1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine

C16H24ClN3O2 — CID 111158753

IUPAC1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H24ClN3O2/c1-4-5-6-20(3)16(18-2)19-11-12-9-13(17)15-14(10-12)21-7-8-22-15/h9-10H,4-8,11H2,1-3H3,(H,18,19)
InChIKeyYVKAFQZIOAKDJV-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.92
Rot. Bonds5

About 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine

1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine (PubChem CID 111158753) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
PubChem CID111158753
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine
SMILESCCCCN(C)/C(=N\C)NCc1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H24ClN3O2/c1-4-5-6-20(3)16(18-2)19-11-12-9-13(17)15-14(10-12)21-7-8-22-15/h9-10H,4-8,11H2,1-3H3,(H,18,19)
InChIKeyYVKAFQZIOAKDJV-UHFFFAOYSA-N
XLogP2.92
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422939
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylguanidine
CID 110918695
3-(1,3-benzodioxol-5-ylmethyl)-1-butyl-1,2-dimethylguanidine
CID 111159976
3-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420915
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245032
1-butyl-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111159352
1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,2-dimethylguanidine;hydroiodide
CID 111159622
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-cyclopentyl-2-methylguanidine;hydroiodide
CID 110990362
1-butyl-2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]guanidine
CID 111059297
1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405075

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine?
The IUPAC name of 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine (CID 111158753) is 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine is CCCCN(C)/C(=N\C)NCc1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine?
The InChIKey is YVKAFQZIOAKDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-4-5-6-20(3)16(18-2)19-11-12-9-13(17)15-14(10-12)21-7-8-22-15/h9-10H,4-8,11H2,1-3H3,(H,18,19).
What are the key properties of 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine?
1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine has a molecular weight of 325.84 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 111158753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).