1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone

C32H39FN4O — CID 123414532

IUPAC1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone
SMILESCCC(C)C(/N=C(/C(=O)N1CCN(/C2=N/C=C(F)C=C(C)CC2)CC1)c1ccccc1C)c1ccccc1
InChIInChI=1S/C32H39FN4O/c1-5-24(3)30(26-12-7-6-8-13-26)35-31(28-14-10-9-11-25(28)4)32(38)37-19-17-36(18-20-37)29-16-15-23(2)21-27(33)22-34-29/h6-14,21-22,24,30H,5,15-20H2,1-4H3/b23-21?,27-22?,34-29+,35-31+
InChIKeyOEAGNYLLRAWSBG-GOWOLEOYSA-N
MW514.69 g/mol
LogP6.67
Rot. Bonds6

About 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone

1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone (PubChem CID 123414532) has the molecular formula C32H39FN4O and a molecular weight of 514.69 g/mol. Its IUPAC name is 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone.

Molecular Properties

Compound Name1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone
PubChem CID123414532
Molecular FormulaC32H39FN4O
Molecular Weight514.69 g/mol
Exact Mass514.31
IUPAC Name1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone
SMILESCCC(C)C(/N=C(/C(=O)N1CCN(/C2=N/C=C(F)C=C(C)CC2)CC1)c1ccccc1C)c1ccccc1
InChIInChI=1S/C32H39FN4O/c1-5-24(3)30(26-12-7-6-8-13-26)35-31(28-14-10-9-11-25(28)4)32(38)37-19-17-36(18-20-37)29-16-15-23(2)21-27(33)22-34-29/h6-14,21-22,24,30H,5,15-20H2,1-4H3/b23-21?,27-22?,34-29+,35-31+
InChIKeyOEAGNYLLRAWSBG-GOWOLEOYSA-N
XLogP6.67
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-methylphenyl)piperazin-1-yl]-2-phenylbutan-1-one
CID 42695575
N-[4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-2-phenylbutanamide
CID 3393512
2-ethyl-1-[4-(2-methylbenzoyl)piperazin-1-yl]butan-1-one
CID 110365362
[4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 92767686
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-phenoxybutan-1-one
CID 2930993
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 808454
ethyl 4-[6-[(2-methylbenzoyl)amino]pyridazin-3-yl]piperazine-1-carboxylate
CID 113043578
[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]-(2-methylphenyl)methanone
CID 43011160
[4-(1-ethylimidazol-2-yl)piperazin-1-yl]-(2-methylphenyl)methanone
CID 25284874
ethyl N-(2-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7338518

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The IUPAC name of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone (CID 123414532) is 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone.
What is the SMILES notation for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The canonical SMILES for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone is CCC(C)C(/N=C(/C(=O)N1CCN(/C2=N/C=C(F)C=C(C)CC2)CC1)c1ccccc1C)c1ccccc1.
What is the InChIKey of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
The InChIKey is OEAGNYLLRAWSBG-GOWOLEOYSA-N. The full InChI is InChI=1S/C32H39FN4O/c1-5-24(3)30(26-12-7-6-8-13-26)35-31(28-14-10-9-11-25(28)4)32(38)37-19-17-36(18-20-37)29-16-15-23(2)21-27(33)22-34-29/h6-14,21-22,24,30H,5,15-20H2,1-4H3/b23-21?,27-22?,34-29+,35-31+.
What are the key properties of 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone?
1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone has a molecular weight of 514.69 g/mol, XLogP of 6.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-fluoro-5-methyl-3,4-dihydroazocin-2-yl)piperazin-1-yl]-2-(2-methylphenyl)-2-(2-methyl-1-phenylbutyl)iminoethanone is sourced from PubChem (CID 123414532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).