1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C18H26Cl2IN3O — CID 111081399

IUPAC1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CCC1
InChIInChI=1S/C18H25Cl2N3O.HI/c19-14-4-5-15(16(20)10-14)18(6-8-24-9-7-18)12-23-17(21)22-11-13-2-1-3-13;/h4-5,10,13H,1-3,6-9,11-12H2,(H3,21,22,23);1H
InChIKeyVOVFOXSPSCBRAE-UHFFFAOYSA-N
MW498.24 g/mol
LogP4.36
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111081399) has the molecular formula C18H26Cl2IN3O and a molecular weight of 498.24 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
PubChem CID111081399
Molecular FormulaC18H26Cl2IN3O
Molecular Weight498.24 g/mol
Exact Mass497.05
IUPAC Name1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CCC1
InChIInChI=1S/C18H25Cl2N3O.HI/c19-14-4-5-15(16(20)10-14)18(6-8-24-9-7-18)12-23-17(21)22-11-13-2-1-3-13;/h4-5,10,13H,1-3,6-9,11-12H2,(H3,21,22,23);1H
InChIKeyVOVFOXSPSCBRAE-UHFFFAOYSA-N
XLogP4.36
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.24
LogP ≤ 54.36
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

1-(cyclopropylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111870736
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111081389
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111081390
N'-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111081407
1-(cyclobutylmethyl)-2-[(4-methyloxan-4-yl)methyl]guanidine;hydroiodide
CID 119152239
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897188
2-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 111464779
2-[(5-chloro-2-morpholin-4-ylphenyl)methyl]-1-(cyclobutylmethyl)guanidine
CID 120679680
2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850052
1-(cyclobutylmethyl)-2-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
CID 111091583
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1-(3,5-dimethylphenyl)guanidine;hydroiodide
CID 111080802
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111081165

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111081399) is 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is I.N/C(=N\CC1(c2ccc(Cl)cc2Cl)CCOCC1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is VOVFOXSPSCBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Cl2N3O.HI/c19-14-4-5-15(16(20)10-14)18(6-8-24-9-7-18)12-23-17(21)22-11-13-2-1-3-13;/h4-5,10,13H,1-3,6-9,11-12H2,(H3,21,22,23);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 498.24 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[[4-(2,4-dichlorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111081399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).