1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

C22H24ClN3O3 — CID 56560282

IUPAC1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O3/c23-17-5-1-2-6-18(17)24-11-13-25(14-12-24)21(27)9-10-22(28)26-15-16-29-20-8-4-3-7-19(20)26/h1-8H,9-16H2
InChIKeyTXFPCKUPZMRRMX-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.19
Rot. Bonds4

About 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione

1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (PubChem CID 56560282) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
PubChem CID56560282
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C22H24ClN3O3/c23-17-5-1-2-6-18(17)24-11-13-25(14-12-24)21(27)9-10-22(28)26-15-16-29-20-8-4-3-7-19(20)26/h1-8H,9-16H2
InChIKeyTXFPCKUPZMRRMX-UHFFFAOYSA-N
XLogP3.19
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56567090
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 56562177
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butane-1,4-dione
CID 56560018
3-(2,3-dichlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 60553288
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]butane-1,4-dione
CID 56567469
4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-prop-2-ynylbutanamide
CID 56782570
1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 56566039
5-bromo-1-(2,3-dihydro-1,4-benzoxazin-4-yl)pentan-1-one
CID 59700557
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-[4-(3-methoxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56563412
4-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one
CID 28933889
3-(3-chlorophenyl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 174350925

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The IUPAC name of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione (CID 56560282) is 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is O=C(CCC(=O)N1CCOc2ccccc21)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
The InChIKey is TXFPCKUPZMRRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c23-17-5-1-2-6-18(17)24-11-13-25(14-12-24)21(27)9-10-22(28)26-15-16-29-20-8-4-3-7-19(20)26/h1-8H,9-16H2.
What are the key properties of 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione?
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione has a molecular weight of 413.91 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione is sourced from PubChem (CID 56560282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).