1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

C21H28IN3O — CID 111075070

IUPAC1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2CCCOC2c2ccccc2)c1.I
InChIInChI=1S/C21H27N3O.HI/c1-15-11-16(2)13-19(12-15)24-21(22)23-14-18-9-6-10-25-20(18)17-7-4-3-5-8-17;/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyPOZJKZOIRFUYDE-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.82
Rot. Bonds4

About 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide

1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111075070) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
PubChem CID111075070
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC Name1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
SMILESCc1cc(C)cc(N/C(N)=N/CC2CCCOC2c2ccccc2)c1.I
InChIInChI=1S/C21H27N3O.HI/c1-15-11-16(2)13-19(12-15)24-21(22)23-14-18-9-6-10-25-20(18)17-7-4-3-5-8-17;/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H3,22,23,24);1H
InChIKeyPOZJKZOIRFUYDE-UHFFFAOYSA-N
XLogP4.82
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[[2-(4-methylphenyl)oxan-3-yl]methyl]-1-propylguanidine
CID 111815582
1-phenyl-2-[(2-propan-2-yloxan-3-yl)methyl]guanidine
CID 111800092
1-butan-2-yl-2-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478581
1-cyclobutyl-2-[[(2R,3S)-2-phenyloxolan-3-yl]methyl]guanidine
CID 122095621
N'-[(2-phenyloxan-3-yl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111075066
2-[(2-methylcyclohexyl)methyl]-1-phenylguanidine;hydroiodide
CID 110912555
1-cyclopentyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 110992684
N-ethyl-N'-[(2-phenyloxan-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956733
1-butyl-3-ethyl-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide
CID 111149793
1-(3,5-dimethylphenyl)-2-(2-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111823558
2-methyl-1-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine
CID 111478573
[(2S,3S)-2-phenyloxan-3-yl]methanamine
CID 51892912

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide (CID 111075070) is 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is Cc1cc(C)cc(N/C(N)=N/CC2CCCOC2c2ccccc2)c1.I.
What is the InChIKey of 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is POZJKZOIRFUYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-15-11-16(2)13-19(12-15)24-21(22)23-14-18-9-6-10-25-20(18)17-7-4-3-5-8-17;/h3-5,7-8,11-13,18,20H,6,9-10,14H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide?
1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-2-[(2-phenyloxan-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111075070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).