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

C20H22ClN3O3 — CID 3161479

IUPACN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-23-6-8-24(9-7-23)17-4-3-15(13-16(17)21)22-20(25)14-2-5-18-19(12-14)27-11-10-26-18/h2-5,12-13H,6-11H2,1H3,(H,22,25)
InChIKeyXCJXGQALIMHJSD-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.12
Rot. Bonds3

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

N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3161479) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3161479
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC NameN-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1
InChIInChI=1S/C20H22ClN3O3/c1-23-6-8-24(9-7-23)17-4-3-15(13-16(17)21)22-20(25)14-2-5-18-19(12-14)27-11-10-26-18/h2-5,12-13H,6-11H2,1H3,(H,22,25)
InChIKeyXCJXGQALIMHJSD-UHFFFAOYSA-N
XLogP3.12
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.12
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-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3161479) is N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCCO4)cc2Cl)CC1.
What is the InChIKey of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is XCJXGQALIMHJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-23-6-8-24(9-7-23)17-4-3-15(13-16(17)21)22-20(25)14-2-5-18-19(12-14)27-11-10-26-18/h2-5,12-13H,6-11H2,1H3,(H,22,25).
What are the key properties of N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 387.87 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3161479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).