N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

C20H21N3O4 — CID 646586

IUPACN-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C20H21N3O4/c1-14(24)22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(25)15-2-7-18-19(12-15)27-13-26-18/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyINTPMLPEXOSNND-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.34
Rot. Bonds3

About N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 646586) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID646586
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C20H21N3O4/c1-14(24)22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(25)15-2-7-18-19(12-15)27-13-26-18/h2-7,12H,8-11,13H2,1H3,(H,21,25)
InChIKeyINTPMLPEXOSNND-UHFFFAOYSA-N
XLogP2.34
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Vesnarinone
CID 5663
Ecabapide
CID 65885
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
3-Methoxy-O-demethylencainide
CID 54737
4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
N-Phenylethylcrinasiadine
CID 71452576
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
N-(4-methoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 321423
1,2-Dihydro-2-(3,4-(methylenedioxy)-phenyl)-4(3H)-quinazolinone
CID 650393
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 8001903
3,4,5-Trimethoxy-N-(2-(4-(2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)ethyl)benzamide
CID 25105703
3-Benzo[1,3]dioxol-5-yl-9-oxo-1,3,4,9-tetrahydro-pyrrolo[3,4-b]quinoline-2-carboxylic acid benzyl ester
CID 11212836

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 646586) is N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is CC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is INTPMLPEXOSNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-14(24)22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(25)15-2-7-18-19(12-15)27-13-26-18/h2-7,12H,8-11,13H2,1H3,(H,21,25).
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 367.41 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 646586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).