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

C29H38FN7O2 — CID 144817294

IUPAC2-[(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
SMILESCc1ncc(C(=O)N2CCN(C)C(C)(C)C2)[nH]1.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O.C12H20N4O/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-9-13-7-10(14-9)11(17)16-6-5-15(4)12(2,3)8-16/h4-10,19H,1-3H3,(H,20,21);7H,5-6,8H2,1-4H3,(H,13,14)/b14-8+,19-15-;
InChIKeyGHZOVUAYQLBADE-CKKNHISMSA-N
MW535.67 g/mol
LogP4.74
Rot. Bonds5

About 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

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 (PubChem CID 144817294) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID144817294
Molecular FormulaC29H38FN7O2
Molecular Weight535.67 g/mol
Exact Mass535.31
IUPAC Name2-[(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
SMILESCc1ncc(C(=O)N2CCN(C)C(C)(C)C2)[nH]1.[H]/N=C(/C=C(\c1ncc(C=O)[nH]1)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H18FN3O.C12H20N4O/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-9-13-7-10(14-9)11(17)16-6-5-15(4)12(2,3)8-16/h4-10,19H,1-3H3,(H,20,21);7H,5-6,8H2,1-4H3,(H,13,14)/b14-8+,19-15-;
InChIKeyGHZOVUAYQLBADE-CKKNHISMSA-N
XLogP4.74
TPSA121.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 54.74
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;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

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
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-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
[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-iminopent-2-en-3-yl]-1H-imidazole-5-carbaldehyde;1-(4-methylpiperazin-1-yl)-2-pyridin-4-ylethanone
CID 144817489
[(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
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
[(Z)-3-[5-[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]-1-(4-fluorophenyl)-4-methylpent-2-enylidene]azanium
CID 144817771
(6-chloro-3-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63635890
[(Z)-1-(4-fluorophenyl)-3-[5-[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]-1H-imidazol-2-yl]but-2-enylidene]azanium
CID 144817359
(2-bromo-4-pyridinyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 114037418

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;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ncc(C(=O)N2CCN(C)C(C)(C)C2)[nH]1.[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;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
The InChIKey is GHZOVUAYQLBADE-CKKNHISMSA-N. The full InChI is InChI=1S/C17H18FN3O.C12H20N4O/c1-17(2,3)14(16-20-9-13(10-22)21-16)8-15(19)11-4-6-12(18)7-5-11;1-9-13-7-10(14-9)11(17)16-6-5-15(4)12(2,3)8-16/h4-10,19H,1-3H3,(H,20,21);7H,5-6,8H2,1-4H3,(H,13,14)/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;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone?
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 has a molecular weight of 535.67 g/mol, XLogP of 4.74, 5 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;(2-methyl-1H-imidazol-5-yl)-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 144817294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).