2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide

C22H25N3O5 — CID 56502722

IUPAC2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1NCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C22H25N3O5/c1-4-25(5-2)22(28)15-8-6-7-9-17(15)23-12-21(27)24-18-11-20-19(29-13-30-20)10-16(18)14(3)26/h6-11,23H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeySBDFEVGWJDFHDJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.15
Rot. Bonds8

About 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide

2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide (PubChem CID 56502722) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide.

Molecular Properties

Compound Name2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
PubChem CID56502722
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide
SMILESCCN(CC)C(=O)c1ccccc1NCC(=O)Nc1cc2c(cc1C(C)=O)OCO2
InChIInChI=1S/C22H25N3O5/c1-4-25(5-2)22(28)15-8-6-7-9-17(15)23-12-21(27)24-18-11-20-19(29-13-30-20)10-16(18)14(3)26/h6-11,23H,4-5,12-13H2,1-3H3,(H,24,27)
InChIKeySBDFEVGWJDFHDJ-UHFFFAOYSA-N
XLogP3.15
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-methoxyanilino)acetamide
CID 9345383
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 7256866
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[[(1S)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9132723
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-naphthalen-2-ylacetamide
CID 31483361
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-benzylsulfanylacetamide
CID 7784900
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-tert-butylphenoxy)acetamide
CID 32996399
N-(6-acetyl-1,3-benzodioxol-5-yl)-3-phenylbutanamide
CID 46797259
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)sulfanylacetamide
CID 7950491
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)acetamide
CID 18076767
2-[(6-acetyl-1,3-benzodioxol-5-yl)carbamoyl]benzoate
CID 6990078
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-benzhydrylazanium
CID 8545731
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3-tert-butylphenoxy)acetamide
CID 42989727

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide?
The IUPAC name of 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide (CID 56502722) is 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide.
What is the SMILES notation for 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide?
The canonical SMILES for 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide is CCN(CC)C(=O)c1ccccc1NCC(=O)Nc1cc2c(cc1C(C)=O)OCO2.
What is the InChIKey of 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide?
The InChIKey is SBDFEVGWJDFHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-25(5-2)22(28)15-8-6-7-9-17(15)23-12-21(27)24-18-11-20-19(29-13-30-20)10-16(18)14(3)26/h6-11,23H,4-5,12-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide?
2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide has a molecular weight of 411.46 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]amino]-N,N-diethylbenzamide is sourced from PubChem (CID 56502722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).