N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide

C21H27N3O6 — CID 166005001

IUPACN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3CCCO3)CC1)OCCO2
InChIInChI=1S/C21H27N3O6/c1-14(25)15-11-18-19(30-10-9-29-18)12-16(15)22-20(26)13-23-4-6-24(7-5-23)21(27)17-3-2-8-28-17/h11-12,17H,2-10,13H2,1H3,(H,22,26)
InChIKeyZKYOCSYKQFYCMU-UHFFFAOYSA-N
MW417.46 g/mol
LogP0.92
Rot. Bonds5

About N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide

N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide (PubChem CID 166005001) has the molecular formula C21H27N3O6 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
PubChem CID166005001
Molecular FormulaC21H27N3O6
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC NameN-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3CCCO3)CC1)OCCO2
InChIInChI=1S/C21H27N3O6/c1-14(25)15-11-18-19(30-10-9-29-18)12-16(15)22-20(26)13-23-4-6-24(7-5-23)21(27)17-3-2-8-28-17/h11-12,17H,2-10,13H2,1H3,(H,22,26)
InChIKeyZKYOCSYKQFYCMU-UHFFFAOYSA-N
XLogP0.92
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[1-(oxane-2-carbonyl)piperidin-4-yl]acetamide
CID 146379932
N-(3-acetylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 22197270
N-(3,5-dimethylphenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 6464827
2-[[2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetyl]amino]benzamide
CID 22197271
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
N-(4-chloro-2-fluorophenyl)-2-[4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 40952888
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(3H-pyrazole-4-carbonyl)piperazin-1-yl]acetamide
CID 167697536
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
2-(4-acetylpiperazin-1-yl)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 24564936
N-(4-bromophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 6464785
ethyl 1-[2-[(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-oxoethyl]piperidine-3-carboxylate
CID 146379906

Frequently Asked Questions

What is the IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide (CID 166005001) is N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)C3CCCO3)CC1)OCCO2.
What is the InChIKey of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is ZKYOCSYKQFYCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6/c1-14(25)15-11-18-19(30-10-9-29-18)12-16(15)22-20(26)13-23-4-6-24(7-5-23)21(27)17-3-2-8-28-17/h11-12,17H,2-10,13H2,1H3,(H,22,26).
What are the key properties of N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide?
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 166005001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).