dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate

C21H24N2O4 — CID 132598419

IUPACdipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1ncccc1/N=C/c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-14(2)26-20(24)18(21(25)27-15(3)4)19-17(11-8-12-22-19)23-13-16-9-6-5-7-10-16/h5-15,18H,1-4H3/b23-13+
InChIKeyCJSHZRZXPCVXLR-YDZHTSKRSA-N
MW368.43 g/mol
LogP3.82
Rot. Bonds7

About dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate

dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate (PubChem CID 132598419) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namedipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate
PubChem CID132598419
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Namedipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate
SMILESCC(C)OC(=O)C(C(=O)OC(C)C)c1ncccc1/N=C/c1ccccc1
InChIInChI=1S/C21H24N2O4/c1-14(2)26-20(24)18(21(25)27-15(3)4)19-17(11-8-12-22-19)23-13-16-9-6-5-7-10-16/h5-15,18H,1-4H3/b23-13+
InChIKeyCJSHZRZXPCVXLR-YDZHTSKRSA-N
XLogP3.82
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate?
The IUPAC name of dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate (CID 132598419) is dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate.
What is the SMILES notation for dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate?
The canonical SMILES for dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate is CC(C)OC(=O)C(C(=O)OC(C)C)c1ncccc1/N=C/c1ccccc1.
What is the InChIKey of dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate?
The InChIKey is CJSHZRZXPCVXLR-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-14(2)26-20(24)18(21(25)27-15(3)4)19-17(11-8-12-22-19)23-13-16-9-6-5-7-10-16/h5-15,18H,1-4H3/b23-13+.
What are the key properties of dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate?
dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate has a molecular weight of 368.43 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dipropan-2-yl 2-[3-(benzylideneamino)-2-pyridinyl]propanedioate is sourced from PubChem (CID 132598419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).