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

C14H18N4O2 — CID 3749589

IUPACN,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N=C([O-])N(C)C)on1
InChIInChI=1S/C14H18N4O2/c1-11(9-12-7-5-4-6-8-12)18-10-13(20-16-18)15-14(19)17(2)3/h4-8,10-11H,9H2,1-3H3
InChIKeyRJOGSNFJXNUWPU-UHFFFAOYSA-N
MW274.32 g/mol
LogP0.68
Rot. Bonds4

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

N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (PubChem CID 3749589) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.

Molecular Properties

Compound NameN,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
PubChem CID3749589
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC NameN,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate
SMILESCC(Cc1ccccc1)[n+]1cc(N=C([O-])N(C)C)on1
InChIInChI=1S/C14H18N4O2/c1-11(9-12-7-5-4-6-8-12)18-10-13(20-16-18)15-14(19)17(2)3/h4-8,10-11H,9H2,1-3H3
InChIKeyRJOGSNFJXNUWPU-UHFFFAOYSA-N
XLogP0.68
TPSA68.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.68
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The IUPAC name of N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate (CID 3749589) is N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate.
What is the SMILES notation for N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The canonical SMILES for N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is CC(Cc1ccccc1)[n+]1cc(N=C([O-])N(C)C)on1.
What is the InChIKey of N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
The InChIKey is RJOGSNFJXNUWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-11(9-12-7-5-4-6-8-12)18-10-13(20-16-18)15-14(19)17(2)3/h4-8,10-11H,9H2,1-3H3.
What are the key properties of N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate?
N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate has a molecular weight of 274.32 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]carbamimidate is sourced from PubChem (CID 3749589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).