1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

C14H22IN3O3 — CID 111022958

IUPAC1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCCO2)c1.I
InChIInChI=1S/C14H21N3O3.HI/c1-18-10-5-6-13(19-2)12(8-10)17-14(15)16-9-11-4-3-7-20-11;/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyDMEIVOKHRJIOKQ-UHFFFAOYSA-N
MW407.25 g/mol
LogP2.23
Rot. Bonds5

About 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide

1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111022958) has the molecular formula C14H22IN3O3 and a molecular weight of 407.25 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111022958
Molecular FormulaC14H22IN3O3
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC Name1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCOc1ccc(OC)c(N/C(N)=N/CC2CCCO2)c1.I
InChIInChI=1S/C14H21N3O3.HI/c1-18-10-5-6-13(19-2)12(8-10)17-14(15)16-9-11-4-3-7-20-11;/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,15,16,17);1H
InChIKeyDMEIVOKHRJIOKQ-UHFFFAOYSA-N
XLogP2.23
TPSA78.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)-2-[[(2R)-oxolan-2-yl]methyl]guanidine
CID 122097343
2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,5-dimethoxyphenyl)guanidine;hydroiodide
CID 119117183
1-(2,5-dimethoxyphenyl)-2-[(4-ethylcyclohexyl)methyl]guanidine
CID 111076580
1-(2,5-dimethoxyphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47194992
1-[3-(4-methoxyphenoxy)propyl]-2-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 75419011
1-(2,5-dimethoxyphenyl)-2-[[2-(4-methoxyphenyl)-1-methylpiperidin-3-yl]methyl]guanidine;hydroiodide
CID 111814537
1-(2,5-dimethoxyphenyl)-2-(8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-yl)guanidine
CID 119148269
1-(2,5-dimethoxyphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084546
1-(2,5-dimethoxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)guanidine
CID 111064688
1-(3,4-dimethoxyphenyl)-2-[2-(oxan-2-yl)ethyl]guanidine;hydroiodide
CID 110018774
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-(2,5-dimethoxyphenyl)guanidine
CID 111057300
N-[N-(5-chloro-2-methoxyphenyl)-N'-[[(2R)-oxolan-2-yl]methyl]carbamimidoyl]-3-methoxybenzamide
CID 94089640

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111022958) is 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is COc1ccc(OC)c(N/C(N)=N/CC2CCCO2)c1.I.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is DMEIVOKHRJIOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.HI/c1-18-10-5-6-13(19-2)12(8-10)17-14(15)16-9-11-4-3-7-20-11;/h5-6,8,11H,3-4,7,9H2,1-2H3,(H3,15,16,17);1H.
What are the key properties of 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide?
1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 407.25 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-2-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111022958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).