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

C21H23N3O6 — CID 3239640

IUPAC2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O6/c1-13(25)22-12-19(26)24-20(14-3-6-16(28-2)7-4-14)21(27)23-15-5-8-17-18(11-15)30-10-9-29-17/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyKRHDCBXPPXHJCW-UHFFFAOYSA-N
MW413.43 g/mol
LogP1.40
Rot. Bonds7

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

2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 3239640) has the molecular formula C21H23N3O6 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID3239640
Molecular FormulaC21H23N3O6
Molecular Weight413.43 g/mol
Exact Mass413.16
IUPAC Name2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H23N3O6/c1-13(25)22-12-19(26)24-20(14-3-6-16(28-2)7-4-14)21(27)23-15-5-8-17-18(11-15)30-10-9-29-17/h3-8,11,20H,9-10,12H2,1-2H3,(H,22,25)(H,23,27)(H,24,26)
InChIKeyKRHDCBXPPXHJCW-UHFFFAOYSA-N
XLogP1.40
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide (CID 3239640) is 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(C(NC(=O)CNC(C)=O)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is KRHDCBXPPXHJCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O6/c1-13(25)22-12-19(26)24-20(14-3-6-16(28-2)7-4-14)21(27)23-15-5-8-17-18(11-15)30-10-9-29-17/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-methoxyphenyl)acetamide?
2-[(2-acetamidoacetyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 413.43 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-methoxyphenyl)acetamide is sourced from PubChem (CID 3239640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).