1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone

C24H31FN4O — CID 168813369

IUPAC1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILES[H]/N=C/c1cc(C2CN(C(C)=O)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H31FN4O/c1-16(2)14-29-10-9-28(18(4)30)15-24(29)22-12-19(13-26)23(11-17(22)3)27-21-7-5-20(25)6-8-21/h5-8,11-13,16,24,26-27H,9-10,14-15H2,1-4H3/b26-13+
InChIKeySSKKCGFFQFWSMD-LGJNPRDNSA-N
MW410.54 g/mol
LogP4.74
Rot. Bonds6

About 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone

1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone (PubChem CID 168813369) has the molecular formula C24H31FN4O and a molecular weight of 410.54 g/mol. Its IUPAC name is 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
PubChem CID168813369
Molecular FormulaC24H31FN4O
Molecular Weight410.54 g/mol
Exact Mass410.25
IUPAC Name1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone
SMILES[H]/N=C/c1cc(C2CN(C(C)=O)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1
InChIInChI=1S/C24H31FN4O/c1-16(2)14-29-10-9-28(18(4)30)15-24(29)22-12-19(13-26)23(11-17(22)3)27-21-7-5-20(25)6-8-21/h5-8,11-13,16,24,26-27H,9-10,14-15H2,1-4H3/b26-13+
InChIKeySSKKCGFFQFWSMD-LGJNPRDNSA-N
XLogP4.74
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone (CID 168813369) is 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone is [H]/N=C/c1cc(C2CN(C(C)=O)CCN2CC(C)C)c(C)cc1Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone?
The InChIKey is SSKKCGFFQFWSMD-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H31FN4O/c1-16(2)14-29-10-9-28(18(4)30)15-24(29)22-12-19(13-26)23(11-17(22)3)27-21-7-5-20(25)6-8-21/h5-8,11-13,16,24,26-27H,9-10,14-15H2,1-4H3/b26-13+.
What are the key properties of 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone?
1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone has a molecular weight of 410.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-fluoroanilino)-5-methanimidoyl-2-methylphenyl]-4-(2-methylpropyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 168813369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).