1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride

C14H19ClN4O2 — CID 3051603

IUPAC1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)N(C)C)on1.[Cl-]
InChIInChI=1S/C14H18N4O2.ClH/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;1H
InChIKeyLYTHLFCTSXRSJJ-UHFFFAOYSA-N
MW310.79 g/mol
LogP-1.14
Rot. Bonds4

About 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride

1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride (PubChem CID 3051603) has the molecular formula C14H19ClN4O2 and a molecular weight of 310.79 g/mol. Its IUPAC name is 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride.

Molecular Properties

Compound Name1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride
PubChem CID3051603
Molecular FormulaC14H19ClN4O2
Molecular Weight310.79 g/mol
Exact Mass310.12
IUPAC Name1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride
SMILESCC(Cc1ccccc1)[n+]1cc(NC(=O)N(C)C)on1.[Cl-]
InChIInChI=1S/C14H18N4O2.ClH/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;1H
InChIKeyLYTHLFCTSXRSJJ-UHFFFAOYSA-N
XLogP-1.14
TPSA62.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.79
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride?
The IUPAC name of 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride (CID 3051603) is 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride.
What is the SMILES notation for 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride?
The canonical SMILES for 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride is CC(Cc1ccccc1)[n+]1cc(NC(=O)N(C)C)on1.[Cl-].
What is the InChIKey of 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride?
The InChIKey is LYTHLFCTSXRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2.ClH/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;1H.
What are the key properties of 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride?
1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride has a molecular weight of 310.79 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[3-(1-phenylpropan-2-yl)oxadiazol-3-ium-5-yl]urea chloride is sourced from PubChem (CID 3051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).