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

C21H23N3O4 — CID 652011

IUPACN-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H23N3O4/c1-2-20(25)24-11-9-23(10-12-24)17-6-4-16(5-7-17)22-21(26)15-3-8-18-19(13-15)28-14-27-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,26)
InChIKeyOHJWZEMHHPSNLZ-UHFFFAOYSA-N
MW381.43 g/mol
LogP2.73
Rot. Bonds4

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

N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 652011) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID652011
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1
InChIInChI=1S/C21H23N3O4/c1-2-20(25)24-11-9-23(10-12-24)17-6-4-16(5-7-17)22-21(26)15-3-8-18-19(13-15)28-14-27-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,26)
InChIKeyOHJWZEMHHPSNLZ-UHFFFAOYSA-N
XLogP2.73
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 52.73
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
2,3-Dihydro-N-methyl-N-[2-oxo-2-[(2,3,4-trifluorophenyl)amino]ethyl]-1,4-benzodioxin-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-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide (CID 652011) is N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is CCC(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)CC1.
What is the InChIKey of N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is OHJWZEMHHPSNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-2-20(25)24-11-9-23(10-12-24)17-6-4-16(5-7-17)22-21(26)15-3-8-18-19(13-15)28-14-27-18/h3-8,13H,2,9-12,14H2,1H3,(H,22,26).
What are the key properties of N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-propanoylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 652011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).