N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C22H24ClN3O4 — CID 1243317

IUPACN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H24ClN3O4/c1-2-21(27)26-9-7-25(8-10-26)18-5-4-16(23)14-17(18)24-22(28)15-3-6-19-20(13-15)30-12-11-29-19/h3-6,13-14H,2,7-12H2,1H3,(H,24,28)
InChIKeyJIXWFYMTDPMPEQ-UHFFFAOYSA-N
MW429.90 g/mol
LogP3.42
Rot. Bonds4

About N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 1243317) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID1243317
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC NameN-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C22H24ClN3O4/c1-2-21(27)26-9-7-25(8-10-26)18-5-4-16(23)14-17(18)24-22(28)15-3-6-19-20(13-15)30-12-11-29-19/h3-6,13-14H,2,7-12H2,1H3,(H,24,28)
InChIKeyJIXWFYMTDPMPEQ-UHFFFAOYSA-N
XLogP3.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 1243317) is N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is JIXWFYMTDPMPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-2-21(27)26-9-7-25(8-10-26)18-5-4-16(23)14-17(18)24-22(28)15-3-6-19-20(13-15)30-12-11-29-19/h3-6,13-14H,2,7-12H2,1H3,(H,24,28).
What are the key properties of N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 1243317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).