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

C20H21ClN4O4 — CID 108516309

IUPACN-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
SMILESNc1ccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C20H21ClN4O4/c21-15-10-14(2-3-16(15)22)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12,22H2,(H,23,26)
InChIKeyJWZDQSHZMZCIMF-UHFFFAOYSA-N
MW416.87 g/mol
LogP1.93
Rot. Bonds3

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

N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide (PubChem CID 108516309) has the molecular formula C20H21ClN4O4 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
PubChem CID108516309
Molecular FormulaC20H21ClN4O4
Molecular Weight416.87 g/mol
Exact Mass416.13
IUPAC NameN-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide
SMILESNc1ccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl
InChIInChI=1S/C20H21ClN4O4/c21-15-10-14(2-3-16(15)22)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12,22H2,(H,23,26)
InChIKeyJWZDQSHZMZCIMF-UHFFFAOYSA-N
XLogP1.93
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-(4-propan-2-ylphenyl)acetamide
CID 44902790
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
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-(4-chloro-2-methylphenyl)-2-oxoacetamide
CID 108524161
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
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-(2,6-dimethylphenyl)-2-oxoacetamide
CID 44902576
2-amino-N-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetyl]benzamide
CID 108529477
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,5-dimethylphenyl)-2-oxoacetamide
CID 44902729
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2,4-difluorophenyl)-2-oxoacetamide
CID 44892089

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide (CID 108516309) is N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide is Nc1ccc(NC(=O)C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1Cl.
What is the InChIKey of N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?
The InChIKey is JWZDQSHZMZCIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4/c21-15-10-14(2-3-16(15)22)23-19(26)20(27)25-7-5-24(6-8-25)11-13-1-4-17-18(9-13)29-12-28-17/h1-4,9-10H,5-8,11-12,22H2,(H,23,26).
What are the key properties of N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide?
N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide has a molecular weight of 416.87 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3-chlorophenyl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 108516309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).