3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde

C28H38FN5O2 — CID 144817762

IUPAC3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
SMILESCN1CCN(C(=O)CCC2CCC2)CC1.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O.C12H22N2O/c1-10(2)14(16-19-8-13(9-21)20-16)7-15(18)11-3-5-12(17)6-4-11;1-13-7-9-14(10-8-13)12(15)6-5-11-3-2-4-11/h3-10,18H,1-2H3,(H,19,20);11H,2-10H2,1H3/b14-7-,18-15-;
InChIKeyQPZLZUDEXHLZIB-NWZZGGHWSA-N
MW495.64 g/mol
LogP4.81
Rot. Bonds8

About 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde

3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde (PubChem CID 144817762) has the molecular formula C28H38FN5O2 and a molecular weight of 495.64 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde.

Molecular Properties

Compound Name3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
PubChem CID144817762
Molecular FormulaC28H38FN5O2
Molecular Weight495.64 g/mol
Exact Mass495.30
IUPAC Name3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde
SMILESCN1CCN(C(=O)CCC2CCC2)CC1.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)C)c1ccc(F)cc1
InChIInChI=1S/C16H16FN3O.C12H22N2O/c1-10(2)14(16-19-8-13(9-21)20-16)7-15(18)11-3-5-12(17)6-4-11;1-13-7-9-14(10-8-13)12(15)6-5-11-3-2-4-11/h3-10,18H,1-2H3,(H,19,20);11H,2-10H2,1H3/b14-7-,18-15-;
InChIKeyQPZLZUDEXHLZIB-NWZZGGHWSA-N
XLogP4.81
TPSA93.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.64
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(Z)-1-(4-fluorophenyl)-1-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone
CID 144817489
[4-(1-aminocyclobutanecarbonyl)-3-methylpiperazin-1-yl]-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazol-5-yl]methanone
CID 137158332
2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;3-hydroxy-3-methyl-1-(3,3,4-trimethylpiperazin-1-yl)butan-1-one
CID 144817660
1-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-3-(4-fluorophenyl)butan-1-one
CID 55919453
3-cyclohexyl-1-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 108533931
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
3-cyclopentyl-1-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 134021012
3-cyclopentyl-1-[4-(6-methoxypyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 134021042
7-[2-[(Z)-1-cyclopropyl-3-(4-fluorophenyl)-3-iminoprop-1-enyl]-1H-imidazole-5-carbonyl]-2-(2,2-dimethylpropyl)-5,6,8,8a-tetrahydro-[1,3]oxazolo[3,2-a]pyrazin-3-one
CID 137035437
tert-butyl 3-oxo-7-[2-[(E)-1,1,1-trifluoro-4-(4-fluorophenyl)-4-iminobut-2-en-2-yl]-1H-imidazole-5-carbonyl]-5,6,8,8a-tetrahydro-2H-imidazo[1,2-a]pyrazine-1-carboxylate
CID 137118073
3-(1-methylpiperidin-4-yl)-1-[4-(1H-1,2,4-triazol-5-yl)piperazin-1-yl]propan-1-one
CID 118794592
1-(4-methylpiperazin-1-yl)-3-[(3R)-1-(pyridine-3-carbonyl)piperidin-3-yl]propan-1-one
CID 25297126

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde?
The IUPAC name of 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde (CID 144817762) is 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde.
What is the SMILES notation for 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde?
The canonical SMILES for 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde is CN1CCN(C(=O)CCC2CCC2)CC1.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)C)c1ccc(F)cc1.
What is the InChIKey of 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde?
The InChIKey is QPZLZUDEXHLZIB-NWZZGGHWSA-N. The full InChI is InChI=1S/C16H16FN3O.C12H22N2O/c1-10(2)14(16-19-8-13(9-21)20-16)7-15(18)11-3-5-12(17)6-4-11;1-13-7-9-14(10-8-13)12(15)6-5-11-3-2-4-11/h3-10,18H,1-2H3,(H,19,20);11H,2-10H2,1H3/b14-7-,18-15-;.
What are the key properties of 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde?
3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde has a molecular weight of 495.64 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-1-(4-methylpiperazin-1-yl)propan-1-one;2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde is sourced from PubChem (CID 144817762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).