1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one

C25H25FN4O — CID 168961533

IUPAC1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
SMILES[H]/N=C/c1cc(C2CNCC(=O)N2Cc2ccccc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O/c1-17-11-23(29-21-9-7-20(26)8-10-21)19(13-27)12-22(17)24-14-28-15-25(31)30(24)16-18-5-3-2-4-6-18/h2-13,24,27-29H,14-16H2,1H3/b27-13+
InChIKeyXXJQRPBBNRHNNG-UVHMKAGCSA-N
MW416.50 g/mol
LogP4.55
Rot. Bonds6

About 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one

1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one (PubChem CID 168961533) has the molecular formula C25H25FN4O and a molecular weight of 416.50 g/mol. Its IUPAC name is 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one.

Molecular Properties

Compound Name1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
PubChem CID168961533
Molecular FormulaC25H25FN4O
Molecular Weight416.50 g/mol
Exact Mass416.20
IUPAC Name1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one
SMILES[H]/N=C/c1cc(C2CNCC(=O)N2Cc2ccccc2)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C25H25FN4O/c1-17-11-23(29-21-9-7-20(26)8-10-21)19(13-27)12-22(17)24-14-28-15-25(31)30(24)16-18-5-3-2-4-6-18/h2-13,24,27-29H,14-16H2,1H3/b27-13+
InChIKeyXXJQRPBBNRHNNG-UVHMKAGCSA-N
XLogP4.55
TPSA68.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-4-cyclobutylsulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812981
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-pyridin-3-ylsulfonyl-1-(3,3,3-trifluoro-2-methylpropyl)piperazin-2-yl]aniline
CID 168813178
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-4-[(2-methyl-1,3-thiazol-4-yl)sulfonyl]-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
CID 168812972
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[(2S)-1-(2-methylpropyl)-4-pyridazin-3-ylsulfonylpiperazin-2-yl]aniline
CID 168812778
4-[(2S)-1-[(2R)-butan-2-yl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812917
4-[(2S)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812805
4-[(3R)-3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]sulfonylbenzonitrile
CID 168812916
N-(4-fluorophenyl)-2-methanimidoyl-5-methyl-4-[4-pyridazin-3-ylsulfanyl-1-(3,3,3-trifluoropropyl)piperazin-2-yl]aniline
CID 168961561
4-[(2R)-4-(1-ethylpyrazol-4-yl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168812774
4-[(2S)-1-[(3,3-difluorocyclobutyl)methyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-2-yl]-N-(4-fluorophenyl)-2-methanimidoyl-5-methylaniline
CID 168813185
ethane;N-(4-fluorophenyl)-4-[1-(2-fluoropropyl)-4-(2-methyltriazol-4-yl)sulfinylpiperazin-2-yl]-2-methanimidoyl-5-methylaniline
CID 168961406
3-[(2R)-2-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methyltriazol-4-yl)sulfonylpiperazin-1-yl]-2,2-dimethylpropan-1-ol
CID 168813349

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one?
The IUPAC name of 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one (CID 168961533) is 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one.
What is the SMILES notation for 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one?
The canonical SMILES for 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one is [H]/N=C/c1cc(C2CNCC(=O)N2Cc2ccccc2)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one?
The InChIKey is XXJQRPBBNRHNNG-UVHMKAGCSA-N. The full InChI is InChI=1S/C25H25FN4O/c1-17-11-23(29-21-9-7-20(26)8-10-21)19(13-27)12-22(17)24-14-28-15-25(31)30(24)16-18-5-3-2-4-6-18/h2-13,24,27-29H,14-16H2,1H3/b27-13+.
What are the key properties of 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one?
1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one has a molecular weight of 416.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]piperazin-2-one is sourced from PubChem (CID 168961533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).