1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C19H32IN3O2 — CID 111081220

IUPAC1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-5-22(6-2)18(20)21-14-19(9-11-24-12-10-19)16-13-15(3)7-8-17(16)23-4;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,20,21);1H
InChIKeyZTDHUOYZNRECRT-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.33
Rot. Bonds6

About 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111081220) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111081220
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2cc(C)ccc2OC)CCOCC1.I
InChIInChI=1S/C19H31N3O2.HI/c1-5-22(6-2)18(20)21-14-19(9-11-24-12-10-19)16-13-15(3)7-8-17(16)23-4;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,20,21);1H
InChIKeyZTDHUOYZNRECRT-UHFFFAOYSA-N
XLogP3.33
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081287
1,1-diethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine
CID 111081288
1-butyl-3-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylguanidine
CID 111159549
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971640
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111550134
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111080792
1-ethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111191642
1,1-diethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111098384
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110980042

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111081220) is 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2cc(C)ccc2OC)CCOCC1.I.
What is the InChIKey of 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is ZTDHUOYZNRECRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-5-22(6-2)18(20)21-14-19(9-11-24-12-10-19)16-13-15(3)7-8-17(16)23-4;/h7-8,13H,5-6,9-12,14H2,1-4H3,(H2,20,21);1H.
What are the key properties of 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).