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

C23H27N3O4 — CID 3161520

IUPACN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-16(2)23(28)26-11-9-25(10-12-26)19-6-4-18(5-7-19)24-22(27)17-3-8-20-21(15-17)30-14-13-29-20/h3-8,15-16H,9-14H2,1-2H3,(H,24,27)
InChIKeyGSIHNCKVBIFVNW-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.01
Rot. Bonds4

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

N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3161520) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3161520
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C23H27N3O4/c1-16(2)23(28)26-11-9-25(10-12-26)19-6-4-18(5-7-19)24-22(27)17-3-8-20-21(15-17)30-14-13-29-20/h3-8,15-16H,9-14H2,1-2H3,(H,24,27)
InChIKeyGSIHNCKVBIFVNW-UHFFFAOYSA-N
XLogP3.01
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.01
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-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3161520) is N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GSIHNCKVBIFVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-16(2)23(28)26-11-9-25(10-12-26)19-6-4-18(5-7-19)24-22(27)17-3-8-20-21(15-17)30-14-13-29-20/h3-8,15-16H,9-14H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3161520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).