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

C29H42FN5O3 — CID 144817660

IUPAC2-[(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
SMILESCN1CCN(C(=O)CC(C)(C)O)CC1(C)C.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O.C12H24N2O2/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-11(2)9-14(7-6-13(11)5)10(15)8-12(3,4)16/h4-10,19H,1-3H3,(H,20,21);16H,6-9H2,1-5H3/b14-8+,19-15-;
InChIKeyZCWCDIBXHSWEJB-CKKNHISMSA-N
MW527.69 g/mol
LogP4.56
Rot. Bonds6

About 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

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 (PubChem CID 144817660) has the molecular formula C29H42FN5O3 and a molecular weight of 527.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID144817660
Molecular FormulaC29H42FN5O3
Molecular Weight527.69 g/mol
Exact Mass527.33
IUPAC Name2-[(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
SMILESCN1CCN(C(=O)CC(C)(C)O)CC1(C)C.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O.C12H24N2O2/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-11(2)9-14(7-6-13(11)5)10(15)8-12(3,4)16/h4-10,19H,1-3H3,(H,20,21);16H,6-9H2,1-5H3/b14-8+,19-15-;
InChIKeyZCWCDIBXHSWEJB-CKKNHISMSA-N
XLogP4.56
TPSA113.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(Z)-1-(4-fluorophenyl)-1-imino-4,4-dimethylpent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817294
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
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
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
[(E)-4,4,4-trifluoro-1-(4-fluorophenyl)-3-[5-[4-(1-hydroxycyclobutanecarbonyl)-2,2-dimethylpiperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817309
[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
8-[2-[(Z)-1-(4-fluorophenyl)-1-imino-4-methylpent-2-en-3-yl]-1H-imidazole-5-carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 137085484
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
(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63635890
8-tert-butyl-6-(4-fluorophenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;1-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 144817753
1-(3,3,4-trimethylpiperazin-1-yl)propan-1-one
CID 64592806
(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 144817234

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(C(=O)CC(C)(C)O)CC1(C)C.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is ZCWCDIBXHSWEJB-CKKNHISMSA-N. The full InChI is InChI=1S/C17H18FN3O.C12H24N2O2/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-11(2)9-14(7-6-13(11)5)10(15)8-12(3,4)16/h4-10,19H,1-3H3,(H,20,21);16H,6-9H2,1-5H3/b14-8+,19-15-;.
What are the key properties of 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?
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 has a molecular weight of 527.69 g/mol, XLogP of 4.56, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144817660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).