2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide

C17H27BrIN3O — CID 111097268

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-3-21(4-2)16(19)20-13-17(9-11-22-12-10-17)14-5-7-15(18)8-6-14;/h5-8H,3-4,9-13H2,1-2H3,(H2,19,20);1H
InChIKeyAXYSVZIXPGFRHC-UHFFFAOYSA-N
MW496.23 g/mol
LogP3.77
Rot. Bonds5

About 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111097268) has the molecular formula C17H27BrIN3O and a molecular weight of 496.23 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111097268
Molecular FormulaC17H27BrIN3O
Molecular Weight496.23 g/mol
Exact Mass495.04
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1.I
InChIInChI=1S/C17H26BrN3O.HI/c1-3-21(4-2)16(19)20-13-17(9-11-22-12-10-17)14-5-7-15(18)8-6-14;/h5-8H,3-4,9-13H2,1-2H3,(H2,19,20);1H
InChIKeyAXYSVZIXPGFRHC-UHFFFAOYSA-N
XLogP3.77
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.23
LogP ≤ 53.77
H-Bond Donors ≤ 51
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

1,1-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
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111097301
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
CID 111097254
1,1-diethyl-2-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111081220
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180485
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077358
2-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-1,1-diethylguanidine
CID 111080809
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide (CID 111097268) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CC1(c2ccc(Br)cc2)CCOCC1.I.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is AXYSVZIXPGFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O.HI/c1-3-21(4-2)16(19)20-13-17(9-11-22-12-10-17)14-5-7-15(18)8-6-14;/h5-8H,3-4,9-13H2,1-2H3,(H2,19,20);1H.
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 496.23 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111097268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).