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

C24H32IN3O4 — CID 111882006

IUPAC1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
InChIInChI=1S/C24H31N3O4.HI/c1-3-29-20-7-5-4-6-18(20)15-26-23(25-2)27-16-24(10-12-28-13-11-24)19-8-9-21-22(14-19)31-17-30-21;/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyBTZVLGFXFRCFJO-UHFFFAOYSA-N
MW553.44 g/mol
LogP3.85
Rot. Bonds7

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111882006) has the molecular formula C24H32IN3O4 and a molecular weight of 553.44 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111882006
Molecular FormulaC24H32IN3O4
Molecular Weight553.44 g/mol
Exact Mass553.14
IUPAC Name1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
SMILESCCOc1ccccc1CN/C(=N\C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
InChIInChI=1S/C24H31N3O4.HI/c1-3-29-20-7-5-4-6-18(20)15-26-23(25-2)27-16-24(10-12-28-13-11-24)19-8-9-21-22(14-19)31-17-30-21;/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,25,26,27);1H
InChIKeyBTZVLGFXFRCFJO-UHFFFAOYSA-N
XLogP3.85
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.44
LogP ≤ 53.85
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111217190
1-[(2-ethoxyphenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111880645
1-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374360
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111216268
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine
CID 111883273
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine
CID 111856320
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111845813
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-[(2-methoxyphenyl)methyl]-3-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111217680
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350781
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
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610271

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111882006) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is CCOc1ccccc1CN/C(=N\C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.
What is the InChIKey of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is BTZVLGFXFRCFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4.HI/c1-3-29-20-7-5-4-6-18(20)15-26-23(25-2)27-16-24(10-12-28-13-11-24)19-8-9-21-22(14-19)31-17-30-21;/h4-9,14H,3,10-13,15-17H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide?
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[(2-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 553.44 g/mol, XLogP of 3.85, 7 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-ethoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111882006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).