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

C22H25N3O5 — CID 2196705

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15(26)18-11-20-21(30-14-29-20)12-19(18)23-22(27)13-24-7-9-25(10-8-24)16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyLFHFCWKWYXZBPZ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.39
Rot. Bonds6

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

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (PubChem CID 2196705) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
PubChem CID2196705
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
SMILESCOc1ccc(N2CCN(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2)cc1
InChIInChI=1S/C22H25N3O5/c1-15(26)18-11-20-21(30-14-29-20)12-19(18)23-22(27)13-24-7-9-25(10-8-24)16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27)
InChIKeyLFHFCWKWYXZBPZ-UHFFFAOYSA-N
XLogP2.39
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-methylphenyl)piperazin-1-yl]acetamide
CID 8725718
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-pyrrolidin-1-ylacetyl)piperazin-1-yl]acetamide
CID 148712456
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]acetyl]amino]benzamide
CID 1374696
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
CID 146380030
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8760495
N-(2,5-dichlorophenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 2655404
N-(3-acetylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide
CID 7935502
(3S)-3-acetamido-N-(6-acetyl-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanamide
CID 29418139
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 166004980

Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide (CID 2196705) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide is COc1ccc(N2CCN(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2)cc1.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
The InChIKey is LFHFCWKWYXZBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(26)18-11-20-21(30-14-29-20)12-19(18)23-22(27)13-24-7-9-25(10-8-24)16-3-5-17(28-2)6-4-16/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,23,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]acetamide has a molecular weight of 411.46 g/mol, XLogP of 2.39, 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-(4-methoxyphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 2196705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).