2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide

C21H23N3O5 — CID 3241528

IUPAC2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide
SMILESCC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O5/c1-13-3-5-15(6-4-13)20(24-19(26)12-22-14(2)25)21(27)23-16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeySXAKXKKHOQQMGT-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.70
Rot. Bonds6

About 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide

2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide (PubChem CID 3241528) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide
PubChem CID3241528
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide
SMILESCC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1
InChIInChI=1S/C21H23N3O5/c1-13-3-5-15(6-4-13)20(24-19(26)12-22-14(2)25)21(27)23-16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeySXAKXKKHOQQMGT-UHFFFAOYSA-N
XLogP1.70
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide (CID 3241528) is 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide is CC(=O)NCC(=O)NC(C(=O)Nc1ccc2c(c1)OCCO2)c1ccc(C)cc1.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide?
The InChIKey is SXAKXKKHOQQMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c1-13-3-5-15(6-4-13)20(24-19(26)12-22-14(2)25)21(27)23-16-7-8-17-18(11-16)29-10-9-28-17/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26).
What are the key properties of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide?
2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide has a molecular weight of 397.43 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 3241528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).