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

C21H29N3O6 — CID 152934431

IUPACN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)CC3CCOCC3)CC1)OCO2
InChIInChI=1S/C21H29N3O6/c1-27-17-12-19-18(29-14-30-19)11-16(17)22-20(25)13-23-4-6-24(7-5-23)21(26)10-15-2-8-28-9-3-15/h11-12,15H,2-10,13-14H2,1H3,(H,22,25)
InChIKeyULPDNZODGDRXGE-UHFFFAOYSA-N
MW419.48 g/mol
LogP1.32
Rot. Bonds6

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

N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide (PubChem CID 152934431) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
PubChem CID152934431
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC NameN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)CC3CCOCC3)CC1)OCO2
InChIInChI=1S/C21H29N3O6/c1-27-17-12-19-18(29-14-30-19)11-16(17)22-20(25)13-23-4-6-24(7-5-23)21(26)10-15-2-8-28-9-3-15/h11-12,15H,2-10,13-14H2,1H3,(H,22,25)
InChIKeyULPDNZODGDRXGE-UHFFFAOYSA-N
XLogP1.32
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004983
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 147307596
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetamide
CID 147880604
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005006
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide
CID 166004962
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 166004921
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004891
2-[1-[2-(furan-2-yl)acetyl]piperidin-4-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 146379833
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]acetamide
CID 55739344
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 43039682

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide (CID 152934431) is N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide is COc1cc2c(cc1NC(=O)CN1CCN(C(=O)CC3CCOCC3)CC1)OCO2.
What is the InChIKey of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide?
The InChIKey is ULPDNZODGDRXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O6/c1-27-17-12-19-18(29-14-30-19)11-16(17)22-20(25)13-23-4-6-24(7-5-23)21(26)10-15-2-8-28-9-3-15/h11-12,15H,2-10,13-14H2,1H3,(H,22,25).
What are the key properties of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide?
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide has a molecular weight of 419.48 g/mol, XLogP of 1.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 152934431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).