2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide

C26H29N3O4S — CID 55365257

IUPAC2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(C)CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H29N3O4S/c1-3-19-7-4-5-9-22(19)27-25(30)17-28(2)18-26(31)29(16-21-8-6-14-34-21)20-10-11-23-24(15-20)33-13-12-32-23/h4-11,14-15H,3,12-13,16-18H2,1-2H3,(H,27,30)
InChIKeyLBDBZFWJOLZDRX-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.19
Rot. Bonds9

About 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide

2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide (PubChem CID 55365257) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
PubChem CID55365257
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide
SMILESCCc1ccccc1NC(=O)CN(C)CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H29N3O4S/c1-3-19-7-4-5-9-22(19)27-25(30)17-28(2)18-26(31)29(16-21-8-6-14-34-21)20-10-11-23-24(15-20)33-13-12-32-23/h4-11,14-15H,3,12-13,16-18H2,1-2H3,(H,27,30)
InChIKeyLBDBZFWJOLZDRX-UHFFFAOYSA-N
XLogP4.19
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The IUPAC name of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide (CID 55365257) is 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The canonical SMILES for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide is CCc1ccccc1NC(=O)CN(C)CC(=O)N(Cc1cccs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide?
The InChIKey is LBDBZFWJOLZDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-3-19-7-4-5-9-22(19)27-25(30)17-28(2)18-26(31)29(16-21-8-6-14-34-21)20-10-11-23-24(15-20)33-13-12-32-23/h4-11,14-15H,3,12-13,16-18H2,1-2H3,(H,27,30).
What are the key properties of 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide?
2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide has a molecular weight of 479.60 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-methylamino]-N-(2-ethylphenyl)acetamide is sourced from PubChem (CID 55365257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).