[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

C26H23N3O5 — CID 3407698

IUPAC[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C26H23N3O5/c1-16(23(30)27-18-11-13-19(14-12-18)28(2)3)34-26(33)17-7-6-8-20(15-17)29-24(31)21-9-4-5-10-22(21)25(29)32/h4-16H,1-3H3,(H,27,30)
InChIKeyFMBWZNXIWJUOLF-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.74
Rot. Bonds6

About [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate

[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 3407698) has the molecular formula C26H23N3O5 and a molecular weight of 457.49 g/mol. Its IUPAC name is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID3407698
Molecular FormulaC26H23N3O5
Molecular Weight457.49 g/mol
Exact Mass457.16
IUPAC Name[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C26H23N3O5/c1-16(23(30)27-18-11-13-19(14-12-18)28(2)3)34-26(33)17-7-6-8-20(15-17)29-24(31)21-9-4-5-10-22(21)25(29)32/h4-16H,1-3H3,(H,27,30)
InChIKeyFMBWZNXIWJUOLF-UHFFFAOYSA-N
XLogP3.74
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate (CID 3407698) is [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is CC(OC(=O)c1cccc(N2C(=O)c3ccccc3C2=O)c1)C(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is FMBWZNXIWJUOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O5/c1-16(23(30)27-18-11-13-19(14-12-18)28(2)3)34-26(33)17-7-6-8-20(15-17)29-24(31)21-9-4-5-10-22(21)25(29)32/h4-16H,1-3H3,(H,27,30).
What are the key properties of [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate?
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 457.49 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 3407698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).