1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione

C24H28ClN3O3 — CID 6625772

IUPAC1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2C)c1
InChIInChI=1S/C24H28ClN3O3/c1-17-4-3-5-20(14-17)27-11-10-26(16-18(27)2)23(29)8-9-24(30)28-12-13-31-22-7-6-19(25)15-21(22)28/h3-7,14-15,18H,8-13,16H2,1-2H3
InChIKeyOGJFGQHRTRRBOW-UHFFFAOYSA-N
MW441.96 g/mol
LogP3.89
Rot. Bonds4

About 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione

1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione (PubChem CID 6625772) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
PubChem CID6625772
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione
SMILESCc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2C)c1
InChIInChI=1S/C24H28ClN3O3/c1-17-4-3-5-20(14-17)27-11-10-26(16-18(27)2)23(29)8-9-24(30)28-12-13-31-22-7-6-19(25)15-21(22)28/h3-7,14-15,18H,8-13,16H2,1-2H3
InChIKeyOGJFGQHRTRRBOW-UHFFFAOYSA-N
XLogP3.89
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione with MolForge

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Related Compounds

5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butane-1,4-dione
CID 3235836
N-(5-chloro-2-methylphenyl)-3-methyl-4-(3-methylphenyl)piperazine-1-carboxamide
CID 3330309
4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxo-N-(2-phenylethyl)butanamide
CID 22512732
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-phenoxypropan-1-one
CID 110639448
4-[4-(2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56565913
(1R,2R,6S,7R)-4-[3-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 98177234
N-[1-(1-adamantyl)ethyl]-4-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-oxobutanamide
CID 46271339
2-chloro-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880523
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-[2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 98610647
2-(3-methoxyphenyl)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481312
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione (CID 6625772) is 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione is Cc1cccc(N2CCN(C(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2C)c1.
What is the InChIKey of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is OGJFGQHRTRRBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c1-17-4-3-5-20(14-17)27-11-10-26(16-18(27)2)23(29)8-9-24(30)28-12-13-31-22-7-6-19(25)15-21(22)28/h3-7,14-15,18H,8-13,16H2,1-2H3.
What are the key properties of 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione?
1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 441.96 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 6625772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).