1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine

C25H39N3O4 — CID 111623430

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C25H39N3O4/c1-24(2,3)22-18(6-5-11-30-22)15-27-23(26-4)28-16-25(9-12-29-13-10-25)19-7-8-20-21(14-19)32-17-31-20/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyXSWFXDMLPBVHOT-UHFFFAOYSA-N
MW445.60 g/mol
LogP3.47
Rot. Bonds5

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine (PubChem CID 111623430) has the molecular formula C25H39N3O4 and a molecular weight of 445.60 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
PubChem CID111623430
Molecular FormulaC25H39N3O4
Molecular Weight445.60 g/mol
Exact Mass445.29
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine
SMILESC/N=C(\NCC1CCCOC1C(C)(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C25H39N3O4/c1-24(2,3)22-18(6-5-11-30-22)15-27-23(26-4)28-16-25(9-12-29-13-10-25)19-7-8-20-21(14-19)32-17-31-20/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H2,26,27,28)
InChIKeyXSWFXDMLPBVHOT-UHFFFAOYSA-N
XLogP3.47
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.60
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271
1-[[1-(1,3-benzodioxol-5-yl)cyclohexyl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine
CID 119150987
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109428536
2-[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide;hydroiodide
CID 111385047
1-[[[N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570448
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111416699
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111246870
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 111883273
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-(oxolan-2-yl)propanamide
CID 47874897

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine (CID 111623430) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine is C/N=C(\NCC1CCCOC1C(C)(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine?
The InChIKey is XSWFXDMLPBVHOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O4/c1-24(2,3)22-18(6-5-11-30-22)15-27-23(26-4)28-16-25(9-12-29-13-10-25)19-7-8-20-21(14-19)32-17-31-20/h7-8,14,18,22H,5-6,9-13,15-17H2,1-4H3,(H2,26,27,28).
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine has a molecular weight of 445.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-tert-butyloxan-3-yl)methyl]-2-methylguanidine is sourced from PubChem (CID 111623430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).