2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol

C23H40N4O4 — CID 176953075

IUPAC2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol
SMILESCC.CNCCC1CCN1.Cc1ccc(-c2cnco2)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C10H9NO.C6H14N2.C4H9NO.C2H6.CH2O2/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;1-2;2-1-3/h2-7H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1-2H3;1H,(H,2,3)
InChIKeyFPDMKEAKLZRENN-UHFFFAOYSA-N
MW436.60 g/mol
LogP2.68
Rot. Bonds4

About 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol

2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol (PubChem CID 176953075) has the molecular formula C23H40N4O4 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol.

Molecular Properties

Compound Name2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol
PubChem CID176953075
Molecular FormulaC23H40N4O4
Molecular Weight436.60 g/mol
Exact Mass436.30
IUPAC Name2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol
SMILESCC.CNCCC1CCN1.Cc1ccc(-c2cnco2)cc1.O=CO.OC1CCNC1
InChIInChI=1S/C10H9NO.C6H14N2.C4H9NO.C2H6.CH2O2/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;1-2;2-1-3/h2-7H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1-2H3;1H,(H,2,3)
InChIKeyFPDMKEAKLZRENN-UHFFFAOYSA-N
XLogP2.68
TPSA119.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol?
The IUPAC name of 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol (CID 176953075) is 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol.
What is the SMILES notation for 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol?
The canonical SMILES for 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol is CC.CNCCC1CCN1.Cc1ccc(-c2cnco2)cc1.O=CO.OC1CCNC1.
What is the InChIKey of 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol?
The InChIKey is FPDMKEAKLZRENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO.C6H14N2.C4H9NO.C2H6.CH2O2/c1-8-2-4-9(5-3-8)10-6-11-7-12-10;1-7-4-2-6-3-5-8-6;6-4-1-2-5-3-4;1-2;2-1-3/h2-7H,1H3;6-8H,2-5H2,1H3;4-6H,1-3H2;1-2H3;1H,(H,2,3).
What are the key properties of 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol?
2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol has a molecular weight of 436.60 g/mol, XLogP of 2.68, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-2-yl)-N-methylethanamine;ethane;formic acid;5-(4-methylphenyl)-1,3-oxazole;pyrrolidin-3-ol is sourced from PubChem (CID 176953075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).