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

C26H24ClN3O4 — CID 1254489

IUPACN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24ClN3O4/c27-20-4-1-18(2-5-20)26(32)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-25(31)19-3-10-23-24(17-19)34-16-15-33-23/h1-10,17H,11-16H2,(H,28,31)
InChIKeyLQLUWRNMZQAANO-UHFFFAOYSA-N
MW477.95 g/mol
LogP4.33
Rot. Bonds4

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

N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1254489) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1254489
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC NameN-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H24ClN3O4/c27-20-4-1-18(2-5-20)26(32)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-25(31)19-3-10-23-24(17-19)34-16-15-33-23/h1-10,17H,11-16H2,(H,28,31)
InChIKeyLQLUWRNMZQAANO-UHFFFAOYSA-N
XLogP4.33
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 54.33
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1254489) is N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is LQLUWRNMZQAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4/c27-20-4-1-18(2-5-20)26(32)30-13-11-29(12-14-30)22-8-6-21(7-9-22)28-25(31)19-3-10-23-24(17-19)34-16-15-33-23/h1-10,17H,11-16H2,(H,28,31).
What are the key properties of N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 477.95 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1254489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).