5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide

C14H16N4O3 — CID 116677173

IUPAC5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide
SMILESCC(C(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)=C1CNC1
InChIInChI=1S/C14H16N4O3/c1-7(10-5-17-6-10)14(21)18-11-3-8(12(15)19)2-9(4-11)13(16)20/h2-4,17H,5-6H2,1H3,(H2,15,19)(H2,16,20)(H,18,21)
InChIKeyAMLZXFWAHLSGPS-UHFFFAOYSA-N
MW288.31 g/mol
LogP-0.26
Rot. Bonds4

About 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide

5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide (PubChem CID 116677173) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide
PubChem CID116677173
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide
SMILESCC(C(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)=C1CNC1
InChIInChI=1S/C14H16N4O3/c1-7(10-5-17-6-10)14(21)18-11-3-8(12(15)19)2-9(4-11)13(16)20/h2-4,17H,5-6H2,1H3,(H2,15,19)(H2,16,20)(H,18,21)
InChIKeyAMLZXFWAHLSGPS-UHFFFAOYSA-N
XLogP-0.26
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 5-0.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide?
The IUPAC name of 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide (CID 116677173) is 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide is CC(C(=O)Nc1cc(C(N)=O)cc(C(N)=O)c1)=C1CNC1.
What is the InChIKey of 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide?
The InChIKey is AMLZXFWAHLSGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-7(10-5-17-6-10)14(21)18-11-3-8(12(15)19)2-9(4-11)13(16)20/h2-4,17H,5-6H2,1H3,(H2,15,19)(H2,16,20)(H,18,21).
What are the key properties of 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide?
5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide has a molecular weight of 288.31 g/mol, XLogP of -0.26, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azetidin-3-ylidene)propanoylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 116677173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).