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

C20H23N3O3 — CID 2996537

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(24)15-2-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyKFFWIXFEEUVKQH-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.46
Rot. Bonds3

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

N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2996537) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2996537
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1
InChIInChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(24)15-2-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyKFFWIXFEEUVKQH-UHFFFAOYSA-N
XLogP2.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.46
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-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2996537) is N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is KFFWIXFEEUVKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-16(4-6-17)21-20(24)15-2-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 353.42 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2996537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).