3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

C16H18N2O5 — CID 23051905

IUPAC3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCCCOc2cccc(C3OCCO3)c2)c(=O)c1=O
InChIInChI=1S/C16H18N2O5/c17-12-13(15(20)14(12)19)18-5-2-6-21-11-4-1-3-10(9-11)16-22-7-8-23-16/h1,3-4,9,16,18H,2,5-8,17H2
InChIKeyJMGZALFFVQWXGH-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.79
Rot. Bonds7

About 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione

3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 23051905) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
PubChem CID23051905
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Name3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione
SMILESNc1c(NCCCOc2cccc(C3OCCO3)c2)c(=O)c1=O
InChIInChI=1S/C16H18N2O5/c17-12-13(15(20)14(12)19)18-5-2-6-21-11-4-1-3-10(9-11)16-22-7-8-23-16/h1,3-4,9,16,18H,2,5-8,17H2
InChIKeyJMGZALFFVQWXGH-UHFFFAOYSA-N
XLogP0.79
TPSA99.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione (CID 23051905) is 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is Nc1c(NCCCOc2cccc(C3OCCO3)c2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is JMGZALFFVQWXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c17-12-13(15(20)14(12)19)18-5-2-6-21-11-4-1-3-10(9-11)16-22-7-8-23-16/h1,3-4,9,16,18H,2,5-8,17H2.
What are the key properties of 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 318.33 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-[3-(1,3-dioxolan-2-yl)phenoxy]propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 23051905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).