1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide

C24H44IN5O2 — CID 111768386

IUPAC1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NCCCOC1CCCCC1.I
InChIInChI=1S/C24H43N5O2.HI/c1-4-25-24(26-13-8-16-30-22-9-6-5-7-10-22)27-17-21-11-14-29(15-12-21)18-23-28-19(2)20(3)31-23;/h21-22H,4-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyHKJHXULCNYMJJJ-UHFFFAOYSA-N
MW561.55 g/mol
LogP4.42
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111768386) has the molecular formula C24H44IN5O2 and a molecular weight of 561.55 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111768386
Molecular FormulaC24H44IN5O2
Molecular Weight561.55 g/mol
Exact Mass561.25
IUPAC Name1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NCCCOC1CCCCC1.I
InChIInChI=1S/C24H43N5O2.HI/c1-4-25-24(26-13-8-16-30-22-9-6-5-7-10-22)27-17-21-11-14-29(15-12-21)18-23-28-19(2)20(3)31-23;/h21-22H,4-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyHKJHXULCNYMJJJ-UHFFFAOYSA-N
XLogP4.42
TPSA74.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111759129
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111766402
1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111759478
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111764572
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111766082
1-[2-(4-chlorophenyl)ethyl]-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine
CID 111762597
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
CID 111767986
1-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111761985
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine
CID 111764355
2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111762423
1-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808382
1-butyl-3-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111761360

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111768386) is 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC1CCN(Cc2nc(C)c(C)o2)CC1)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is HKJHXULCNYMJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N5O2.HI/c1-4-25-24(26-13-8-16-30-22-9-6-5-7-10-22)27-17-21-11-14-29(15-12-21)18-23-28-19(2)20(3)31-23;/h21-22H,4-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 561.55 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111768386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).