1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine

C18H27N3O3 — CID 119153524

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1CCOCC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O3/c1-19-18(20-8-5-14-6-9-22-10-7-14)21(2)12-15-3-4-16-17(11-15)24-13-23-16/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,19,20)
InChIKeyPIUPDIRZRCMVMG-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.24
Rot. Bonds5

About 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine

1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine (PubChem CID 119153524) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
PubChem CID119153524
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine
SMILESC/N=C(\NCCC1CCOCC1)N(C)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27N3O3/c1-19-18(20-8-5-14-6-9-22-10-7-14)21(2)12-15-3-4-16-17(11-15)24-13-23-16/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,19,20)
InChIKeyPIUPDIRZRCMVMG-UHFFFAOYSA-N
XLogP2.24
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.24
H-Bond Donors ≤ 51
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-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-hydroxyphenyl)ethyl]-1,2-dimethylguanidine
CID 119133214
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 109392693
2-[[N-(1,3-benzodioxol-5-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 119133242
N-[2-[[N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N'-dimethylcarbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111319903
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 75512763
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1,2-dimethylguanidine
CID 111517855
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307897
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-3-ylmethyl)guanidine
CID 111306025
1-(1,3-benzodioxol-5-ylmethyl)-3-[[3-(dimethylamino)thiolan-3-yl]methyl]-1,2-dimethylguanidine
CID 119156918
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-cyano-2-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111498841
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111642430
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111517857

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine (CID 119153524) is 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine is C/N=C(\NCCC1CCOCC1)N(C)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine?
The InChIKey is PIUPDIRZRCMVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-19-18(20-8-5-14-6-9-22-10-7-14)21(2)12-15-3-4-16-17(11-15)24-13-23-16/h3-4,11,14H,5-10,12-13H2,1-2H3,(H,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine?
1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine has a molecular weight of 333.43 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[2-(oxan-4-yl)ethyl]guanidine is sourced from PubChem (CID 119153524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).