N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

C18H24N4O2 — CID 3053794

IUPACN'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N/C([O-])=N/C2CCCCC2)on1
InChIInChI=1S/C18H24N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2,4-5,8-9,13-14,16H,3,6-7,10-12H2,1H3,(H-,19,20,21,23)
InChIKeyPMBXBSMJGYULPA-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.23
Rot. Bonds5

About N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate

N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 3053794) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID3053794
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N/C([O-])=N/C2CCCCC2)on1
InChIInChI=1S/C18H24N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2,4-5,8-9,13-14,16H,3,6-7,10-12H2,1H3,(H-,19,20,21,23)
InChIKeyPMBXBSMJGYULPA-UHFFFAOYSA-N
XLogP2.23
TPSA77.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Mesocarb
CID 9551611
Sydnone imine, N-(aminocarbonyl)-3-(1-methyl-2-phenylethyl)-
CID 5854182
Sydnone imine, 3-phenethyl-N-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)-
CID 9588050
Sydnone imine, 3-(alpha-methylphenethyl)-N-((alpha,alpha,alpha-trifluoro-m-tolyl)carbamoyl)-
CID 9588054
N-phenyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 71932
Sydnone imine, N-((p-bromophenyl)carbamoyl)-3-(alpha-methylphenethyl)-
CID 9587902
Sydnone imine, N-((dimethylamino)carbonyl)-3-(1-methyl-2-phenylethyl)-, monohydrochloride
CID 3051603
5-Amino-3-benzyl-3H-1,2,3-oxadiazol-1-ium chloride
CID 198827
N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
CID 3749589
(E)-5-((dimethylcarbamoyl)imino)-3-(1-phenylpropan-2-yl)-4,5-dihydro-1,2,3-oxadiazol-3-ium-4-ide hydrochloride
CID 9579596
5-Amino-3-(2,2-diphenylethyl)-3H-1,2,3-oxadiazol-1-ium chloride
CID 205648
Sydnone imine, 3-(1,3-diphenylprop-2-yl)-, monohydrochloride
CID 215539

Frequently Asked Questions

What is the IUPAC name of N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 3053794) is N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is CC(Cc1ccccc1)[n+]1cc(N/C([O-])=N/C2CCCCC2)on1.
What is the InChIKey of N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is PMBXBSMJGYULPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-14(12-15-8-4-2-5-9-15)22-13-17(24-21-22)20-18(23)19-16-10-6-3-7-11-16/h2,4-5,8-9,13-14,16H,3,6-7,10-12H2,1H3,(H-,19,20,21,23).
What are the key properties of N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 328.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 3053794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).