N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C26H25N3O4 — CID 1338039

IUPACN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25N3O4/c30-25(20-6-11-23-24(18-20)33-17-16-32-23)27-21-7-9-22(10-8-21)28-12-14-29(15-13-28)26(31)19-4-2-1-3-5-19/h1-11,18H,12-17H2,(H,27,30)
InChIKeyLQWYEXCCDMWGMB-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.67
Rot. Bonds4

About N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1338039) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1338039
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H25N3O4/c30-25(20-6-11-23-24(18-20)33-17-16-32-23)27-21-7-9-22(10-8-21)28-12-14-29(15-13-28)26(31)19-4-2-1-3-5-19/h1-11,18H,12-17H2,(H,27,30)
InChIKeyLQWYEXCCDMWGMB-UHFFFAOYSA-N
XLogP3.67
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.67
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

N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-[[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4998426
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-3,4-dichlorobenzamide
CID 1337040
N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzamide
CID 109048202
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
N-[6-(4-benzoylpiperazin-1-yl)-3-pyridinyl]-1,3-benzodioxole-5-carboxamide
CID 42850096
N-phenyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene-14-carboxamide
CID 102452440
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-phenylmethanone
CID 113079599
(4-chlorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]methanone
CID 110363916
3-bromo-N-[4-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]benzamide
CID 2215467
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1338039) is N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccccc3)CC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LQWYEXCCDMWGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c30-25(20-6-11-23-24(18-20)33-17-16-32-23)27-21-7-9-22(10-8-21)28-12-14-29(15-13-28)26(31)19-4-2-1-3-5-19/h1-11,18H,12-17H2,(H,27,30).
What are the key properties of N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 443.50 g/mol, XLogP of 3.67, 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]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1338039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).