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

C22H25N3O6 — CID 3240151

IUPAC2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1
InChIInChI=1S/C22H25N3O6/c1-14(26)23-13-20(27)25(2)21(15-4-7-17(29-3)8-5-15)22(28)24-16-6-9-18-19(12-16)31-11-10-30-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyICPMSEZRJTYYRX-UHFFFAOYSA-N
MW427.46 g/mol
LogP1.74
Rot. Bonds7

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

2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide (PubChem CID 3240151) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
PubChem CID3240151
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Name2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1
InChIInChI=1S/C22H25N3O6/c1-14(26)23-13-20(27)25(2)21(15-4-7-17(29-3)8-5-15)22(28)24-16-6-9-18-19(12-16)31-11-10-30-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyICPMSEZRJTYYRX-UHFFFAOYSA-N
XLogP1.74
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Cid_4076092
CID 4076092
7-[4-(4-phenylpiperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 12899503
3-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-(4-methoxyphenyl)-1-propanone
CID 766936
2-(5-butoxy-1-oxo-2-isoquinolinyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 23640021
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-methylpiperidin-1-yl)-2-phenylacetamide
CID 3240990
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8001903
Cyclohexanecarboxylic acid {2-[4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazin-1-yl-]ethyl}-amide
CID 9799670
4-(3-fluorophenyl)-1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 24887290
1-[4-methoxy-3-(2-piperidin-1-ylethoxy)phenyl]-4-(4-methylphenyl)-2H-pyrrol-5-one
CID 24888184
N-{2-[4-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-2,6-dimethyl-piperazin-1-yl]-ethyl}-4-fluoro-benzamide
CID 44336170
N-(2,3-Dihydro-1,4-benzodioxin-6-yl)-3-ethoxybenzamide
CID 739217
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-propoxybenzamide
CID 2173748

Frequently Asked Questions

What is the IUPAC name of 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide (CID 3240151) is 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCCO3)N(C)C(=O)CNC(C)=O)cc1.
What is the InChIKey of 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
The InChIKey is ICPMSEZRJTYYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-14(26)23-13-20(27)25(2)21(15-4-7-17(29-3)8-5-15)22(28)24-16-6-9-18-19(12-16)31-11-10-30-18/h4-9,12,21H,10-11,13H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide?
2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 427.46 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-acetamidoacetyl)-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3240151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).