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

C18H32IN5O — CID 111759478

IUPAC1-cyclopropyl-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)NC1CC1.I
InChIInChI=1S/C18H31N5O.HI/c1-4-19-18(22-16-5-6-16)20-11-15-7-9-23(10-8-15)12-17-21-13(2)14(3)24-17;/h15-16H,4-12H2,1-3H3,(H2,19,20,22);1H
InChIKeyIWCPNPWHLOMBAM-UHFFFAOYSA-N
MW461.39 g/mol
LogP2.84
Rot. Bonds6

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

1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111759478) has the molecular formula C18H32IN5O and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
PubChem CID111759478
Molecular FormulaC18H32IN5O
Molecular Weight461.39 g/mol
Exact Mass461.17
IUPAC Name1-cyclopropyl-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)NC1CC1.I
InChIInChI=1S/C18H31N5O.HI/c1-4-19-18(22-16-5-6-16)20-11-15-7-9-23(10-8-15)12-17-21-13(2)14(3)24-17;/h15-16H,4-12H2,1-3H3,(H2,19,20,22);1H
InChIKeyIWCPNPWHLOMBAM-UHFFFAOYSA-N
XLogP2.84
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[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-[(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-(3-methoxypropyl)guanidine
CID 111759129
1-[2-(4-chlorophenyl)ethyl]-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine
CID 111762597
1-(3-cyclohexyloxypropyl)-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide
CID 111768386
1-cyclopentyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 119147292
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-[[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-(2-pyridin-2-ylethyl)guanidine
CID 111762423
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
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-butyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808382

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide (CID 111759478) is 1-cyclopropyl-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-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 1-cyclopropyl-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)NC1CC1.I.
What is the InChIKey of 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
The InChIKey is IWCPNPWHLOMBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O.HI/c1-4-19-18(22-16-5-6-16)20-11-15-7-9-23(10-8-15)12-17-21-13(2)14(3)24-17;/h15-16H,4-12H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide?
1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[[1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]piperidin-4-yl]methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111759478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).