3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C25H34IN3O4 — CID 111274576

IUPAC3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1.I
InChIInChI=1S/C25H33N3O4.HI/c1-4-30-21-8-5-19(6-9-21)16-28(3)24(26-2)27-17-25(11-13-29-14-12-25)20-7-10-22-23(15-20)32-18-31-22;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H,26,27);1H
InChIKeyFWWCUXMGBBYJRZ-UHFFFAOYSA-N
MW567.47 g/mol
LogP4.19
Rot. Bonds7

About 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111274576) has the molecular formula C25H34IN3O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111274576
Molecular FormulaC25H34IN3O4
Molecular Weight567.47 g/mol
Exact Mass567.16
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOc1ccc(CN(C)/C(=N\C)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1.I
InChIInChI=1S/C25H33N3O4.HI/c1-4-30-21-8-5-19(6-9-21)16-28(3)24(26-2)27-17-25(11-13-29-14-12-25)20-7-10-22-23(15-20)32-18-31-22;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H,26,27);1H
InChIKeyFWWCUXMGBBYJRZ-UHFFFAOYSA-N
XLogP4.19
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111271519
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111288546
1-[[4-(difluoromethoxy)phenyl]methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111287660
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111882006
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111307317
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-ethylbutanamide
CID 47873986
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 110934578
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934579
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-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169667
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111608436
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126521

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111274576) is 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCOc1ccc(CN(C)/C(=N\C)NCC2(c3ccc4c(c3)OCO4)CCOCC2)cc1.I.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is FWWCUXMGBBYJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4.HI/c1-4-30-21-8-5-19(6-9-21)16-28(3)24(26-2)27-17-25(11-13-29-14-12-25)20-7-10-22-23(15-20)32-18-31-22;/h5-10,15H,4,11-14,16-18H2,1-3H3,(H,26,27);1H.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 567.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-1-[(4-ethoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111274576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).