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

C25H23N3O4 — CID 1055931

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4/c29-24(19-6-11-22-23(16-19)32-17-31-22)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)25(30)18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,26,29)
InChIKeyWGUAEYUFQLMYKF-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.63
Rot. Bonds4

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

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1055931) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1055931
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H23N3O4/c29-24(19-6-11-22-23(16-19)32-17-31-22)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)25(30)18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,26,29)
InChIKeyWGUAEYUFQLMYKF-UHFFFAOYSA-N
XLogP3.63
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.63
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
1-(4-(4-(Benzo[d][1,3]dioxole-5-carbonyl)piperazin-1-yl)phenyl)ethanone
CID 1245700
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
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
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylmethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 11690271
1,3-benzodioxol-5-yl(2,3-dihydro-1H-indol-1-yl)methanone
CID 669591
N-(2-carbamoylphenyl)-1,3-benzodioxole-5-carboxamide
CID 803518
N-[4-(diethylamino)phenyl]-1,3-benzodioxole-5-carboxamide
CID 844944
N-[2-(tert-butylcarbamoyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 847830

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 1055931) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is WGUAEYUFQLMYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c29-24(19-6-11-22-23(16-19)32-17-31-22)26-20-7-9-21(10-8-20)27-12-14-28(15-13-27)25(30)18-4-2-1-3-5-18/h1-11,16H,12-15,17H2,(H,26,29).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 429.48 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1055931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).