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

C21H23N3O7 — CID 166005006

IUPAC2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccc(O)c(O)c3)CC1)OCO2
InChIInChI=1S/C21H23N3O7/c1-29-17-10-19-18(30-12-31-19)9-14(17)22-20(27)11-23-4-6-24(7-5-23)21(28)13-2-3-15(25)16(26)8-13/h2-3,8-10,25-26H,4-7,11-12H2,1H3,(H,22,27)
InChIKeyPVFMMJSMIFMKAX-UHFFFAOYSA-N
MW429.43 g/mol
LogP1.23
Rot. Bonds5

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

2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide (PubChem CID 166005006) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
PubChem CID166005006
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccc(O)c(O)c3)CC1)OCO2
InChIInChI=1S/C21H23N3O7/c1-29-17-10-19-18(30-12-31-19)9-14(17)22-20(27)11-23-4-6-24(7-5-23)21(28)13-2-3-15(25)16(26)8-13/h2-3,8-10,25-26H,4-7,11-12H2,1H3,(H,22,27)
InChIKeyPVFMMJSMIFMKAX-UHFFFAOYSA-N
XLogP1.23
TPSA120.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004891
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 166004921
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-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetamide
CID 147880604
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
CID 152934431
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-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
N-(2-fluorophenyl)-2-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 78898984
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide (CID 166005006) is 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide is COc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3ccc(O)c(O)c3)CC1)OCO2.
What is the InChIKey of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is PVFMMJSMIFMKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-29-17-10-19-18(30-12-31-19)9-14(17)22-20(27)11-23-4-6-24(7-5-23)21(28)13-2-3-15(25)16(26)8-13/h2-3,8-10,25-26H,4-7,11-12H2,1H3,(H,22,27).
What are the key properties of 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide?
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 429.43 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 166005006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).