2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide

C21H22N4O5 — CID 108529477

IUPAC2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide
SMILESNc1ccccc1C(=O)NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O5/c22-16-4-2-1-3-15(16)19(26)23-20(27)21(28)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)30-13-29-17/h1-6,11H,7-10,12-13,22H2,(H,23,26,27)
InChIKeyPHXDBSFSZZJEOD-UHFFFAOYSA-N
MW410.43 g/mol
LogP0.60
Rot. Bonds3

About 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide

2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide (PubChem CID 108529477) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide.

Molecular Properties

Compound Name2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide
PubChem CID108529477
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide
SMILESNc1ccccc1C(=O)NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H22N4O5/c22-16-4-2-1-3-15(16)19(26)23-20(27)21(28)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)30-13-29-17/h1-6,11H,7-10,12-13,22H2,(H,23,26,27)
InChIKeyPHXDBSFSZZJEOD-UHFFFAOYSA-N
XLogP0.60
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108516309
N-(2-amino-5-methylphenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108532743
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
N-[[3-(aminomethyl)phenyl]methyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
CID 108519066
(Z)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 1309722
N-(1,3-benzodioxol-5-yl)-2-(4-benzylpiperazin-1-yl)-2-oxoacetamide
CID 44902015
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxo-N-(2,4,6-trimethylphenyl)acetamide
CID 44902587
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(5-hydroxypentyl)-2-oxoacetamide
CID 108525881
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,3-dimethylphenyl)-2-oxoacetamide
CID 44902553
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[2-(diethylamino)ethyl]-2-oxoacetamide
CID 108522266
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide?
The IUPAC name of 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide (CID 108529477) is 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide.
What is the SMILES notation for 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide?
The canonical SMILES for 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide is Nc1ccccc1C(=O)NC(=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide?
The InChIKey is PHXDBSFSZZJEOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c22-16-4-2-1-3-15(16)19(26)23-20(27)21(28)25-9-7-24(8-10-25)12-14-5-6-17-18(11-14)30-13-29-17/h1-6,11H,7-10,12-13,22H2,(H,23,26,27).
What are the key properties of 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide?
2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 0.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide is sourced from PubChem (CID 108529477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).