N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide

C23H23N3O5 — CID 2966346

IUPACN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C23H23N3O5/c1-2-20(27)24-15-7-5-14(6-8-15)21(28)25-16-9-10-18-19(12-16)23(30)26(22(18)29)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyZQMZLVOVIGTCCI-UHFFFAOYSA-N
MW421.45 g/mol
LogP3.06
Rot. Bonds6

About N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide

N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide (PubChem CID 2966346) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide
PubChem CID2966346
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC NameN-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1
InChIInChI=1S/C23H23N3O5/c1-2-20(27)24-15-7-5-14(6-8-15)21(28)25-16-9-10-18-19(12-16)23(30)26(22(18)29)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyZQMZLVOVIGTCCI-UHFFFAOYSA-N
XLogP3.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide?
The IUPAC name of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide (CID 2966346) is N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)cc1.
What is the InChIKey of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide?
The InChIKey is ZQMZLVOVIGTCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-2-20(27)24-15-7-5-14(6-8-15)21(28)25-16-9-10-18-19(12-16)23(30)26(22(18)29)13-17-4-3-11-31-17/h5-10,12,17H,2-4,11,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide?
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide has a molecular weight of 421.45 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-4-(propanoylamino)benzamide is sourced from PubChem (CID 2966346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).