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

C20H23N3O3 — CID 2969854

IUPACN-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyXGAFABHIUJZKKQ-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.46
Rot. Bonds3

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

N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 2969854) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID2969854
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC NameN-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24)
InChIKeyXGAFABHIUJZKKQ-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 2969854) is N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN1CCN(c2ccccc2NC(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XGAFABHIUJZKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-8-10-23(11-9-22)17-5-3-2-4-16(17)21-20(24)15-6-7-18-19(14-15)26-13-12-25-18/h2-7,14H,8-13H2,1H3,(H,21,24).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[2-(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-[2-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 2969854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).