N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide

C21H28N4O5 — CID 148712456

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)CN3CCCC3)CC1)OCO2
InChIInChI=1S/C21H28N4O5/c1-15(26)16-10-18-19(30-14-29-18)11-17(16)22-20(27)12-24-6-8-25(9-7-24)21(28)13-23-4-2-3-5-23/h10-11H,2-9,12-14H2,1H3,(H,22,27)
InChIKeyNXMIBHQBUSRFNE-UHFFFAOYSA-N
MW416.48 g/mol
LogP0.80
Rot. Bonds6

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide (PubChem CID 148712456) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
PubChem CID148712456
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)CN3CCCC3)CC1)OCO2
InChIInChI=1S/C21H28N4O5/c1-15(26)16-10-18-19(30-14-29-18)11-17(16)22-20(27)12-24-6-8-25(9-7-24)21(28)13-23-4-2-3-5-23/h10-11H,2-9,12-14H2,1H3,(H,22,27)
InChIKeyNXMIBHQBUSRFNE-UHFFFAOYSA-N
XLogP0.80
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
2-[4-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 30739132
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 166004980
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]acetamide
CID 166004955
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,3-oxazole-4-carbonyl)piperazin-1-yl]acetamide
CID 166004952
1-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-N,N-dimethylpiperidine-3-carboxamide
CID 146379903
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-[1-[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]piperidin-4-yl]propanamide
CID 146379911
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18084854
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(3,5-dimethylpiperidin-1-yl)acetamide
CID 18084866
N-(7-acetyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 166005001

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide (CID 148712456) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)CN1CCN(C(=O)CN3CCCC3)CC1)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide?
The InChIKey is NXMIBHQBUSRFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-15(26)16-10-18-19(30-14-29-18)11-17(16)22-20(27)12-24-6-8-25(9-7-24)21(28)13-23-4-2-3-5-23/h10-11H,2-9,12-14H2,1H3,(H,22,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide has a molecular weight of 416.48 g/mol, XLogP of 0.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 148712456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).