1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide

C22H23N3O5 — CID 3230319

IUPAC1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H23N3O5/c1-14(26)15-4-2-5-16(12-15)24-22(28)25-9-3-6-18(25)21(27)23-17-7-8-19-20(13-17)30-11-10-29-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyRNDSOYMUYIZQBB-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.30
Rot. Bonds4

About 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide

1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 3230319) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID3230319
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide
SMILESCC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C22H23N3O5/c1-14(26)15-4-2-5-16(12-15)24-22(28)25-9-3-6-18(25)21(27)23-17-7-8-19-20(13-17)30-11-10-29-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,23,27)(H,24,28)
InChIKeyRNDSOYMUYIZQBB-UHFFFAOYSA-N
XLogP3.30
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide (CID 3230319) is 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide is CC(=O)c1cccc(NC(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is RNDSOYMUYIZQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14(26)15-4-2-5-16(12-15)24-22(28)25-9-3-6-18(25)21(27)23-17-7-8-19-20(13-17)30-11-10-29-19/h2,4-5,7-8,12-13,18H,3,6,9-11H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide?
1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 409.44 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-acetylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 3230319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).