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

C19H29BrIN3O — CID 111097254

IUPAC2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H28BrN3O.HI/c20-16-8-6-15(7-9-16)19(10-12-24-13-11-19)14-22-18(21)23-17-4-2-1-3-5-17;/h6-9,17H,1-5,10-14H2,(H3,21,22,23);1H
InChIKeyFLDNVOVHAKBLNP-UHFFFAOYSA-N
MW522.27 g/mol
LogP4.35
Rot. Bonds4

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

2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide (PubChem CID 111097254) has the molecular formula C19H29BrIN3O and a molecular weight of 522.27 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
PubChem CID111097254
Molecular FormulaC19H29BrIN3O
Molecular Weight522.27 g/mol
Exact Mass521.05
IUPAC Name2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide
SMILESI.N/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCCC1
InChIInChI=1S/C19H28BrN3O.HI/c20-16-8-6-15(7-9-16)19(10-12-24-13-11-19)14-22-18(21)23-17-4-2-1-3-5-17;/h6-9,17H,1-5,10-14H2,(H3,21,22,23);1H
InChIKeyFLDNVOVHAKBLNP-UHFFFAOYSA-N
XLogP4.35
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.27
LogP ≤ 54.35
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-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclopentyl-3-ethylguanidine;hydroiodide
CID 110991868
1-cyclohexyl-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111038799
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111097301
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
N'-[[1-(4-bromophenyl)cyclobutyl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111077358
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111097268
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-cyclopentylguanidine;hydroiodide
CID 119148136
1-cyclopentyl-3-ethyl-2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 110989990
1-cyclopentyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]guanidine;hydroiodide
CID 119146934
1-cyclohexyl-2-[[1-(2-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111816619
1-cyclopentyl-2-[(3-methyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 119147527
1-cyclopropyl-2-[(4-hydroxyoxan-4-yl)methyl]guanidine;hydroiodide
CID 119120840

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The IUPAC name of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide (CID 111097254) is 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The canonical SMILES for 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide is I.N/C(=N\CC1(c2ccc(Br)cc2)CCOCC1)NC1CCCCC1.
What is the InChIKey of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
The InChIKey is FLDNVOVHAKBLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BrN3O.HI/c20-16-8-6-15(7-9-16)19(10-12-24-13-11-19)14-22-18(21)23-17-4-2-1-3-5-17;/h6-9,17H,1-5,10-14H2,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide?
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-cyclohexylguanidine;hydroiodide has a molecular weight of 522.27 g/mol, XLogP of 4.35, 4 rotatable bonds, 2 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-cyclohexylguanidine;hydroiodide is sourced from PubChem (CID 111097254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).