(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide

C19H25N3O3 — CID 44555326

IUPAC(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)C[C@H](C)N1C
InChIInChI=1S/C19H25N3O3/c1-14-12-22(13-15(2)21(14)3)19(24)11-9-17-6-4-16(5-7-17)8-10-18(23)20-25/h4-11,14-15,25H,12-13H2,1-3H3,(H,20,23)/b10-8+,11-9+/t14-,15+
InChIKeyKIIRSYGOPQUUMN-RUXRWUEWSA-N
MW343.43 g/mol
LogP1.77
Rot. Bonds4

About (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide (PubChem CID 44555326) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
PubChem CID44555326
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide
SMILESC[C@@H]1CN(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)C[C@H](C)N1C
InChIInChI=1S/C19H25N3O3/c1-14-12-22(13-15(2)21(14)3)19(24)11-9-17-6-4-16(5-7-17)8-10-18(23)20-25/h4-11,14-15,25H,12-13H2,1-3H3,(H,20,23)/b10-8+,11-9+/t14-,15+
InChIKeyKIIRSYGOPQUUMN-RUXRWUEWSA-N
XLogP1.77
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)prop-2-en-1-one
CID 106671500
N-hydroxy-3-[3-[3-oxo-3-[4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 91596499
(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 131235815
1-(3-hydroxyazetidin-1-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 76982559
(E)-3-(4-aminophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 107217578
N-hydroxy-3-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)prop-1-enyl]phenyl]prop-2-enamide
CID 75068138
3-(4-bromophenyl)-1-(3,5-dimethylpiperazin-1-yl)prop-2-en-1-one;hydrochloride
CID 126782966
(E)-1-(3,5-dimethylpiperidin-1-yl)-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 6011595
3-(4-chlorophenyl)-1-(3-hydroxyazetidin-1-yl)prop-2-en-1-one
CID 76982610
(E)-3-(4-aminophenyl)-1-(2,6-dimethylthiomorpholin-4-yl)prop-2-en-1-one
CID 115344240
(E)-3-[4-(dimethylamino)phenyl]-N-hydroxyprop-2-enamide
CID 11956153
4-[(E)-3-(2,6-dimethylmorpholin-4-yl)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134034300

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide (CID 44555326) is (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide is C[C@@H]1CN(C(=O)/C=C/c2ccc(/C=C/C(=O)NO)cc2)C[C@H](C)N1C.
What is the InChIKey of (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is KIIRSYGOPQUUMN-RUXRWUEWSA-N. The full InChI is InChI=1S/C19H25N3O3/c1-14-12-22(13-15(2)21(14)3)19(24)11-9-17-6-4-16(5-7-17)8-10-18(23)20-25/h4-11,14-15,25H,12-13H2,1-3H3,(H,20,23)/b10-8+,11-9+/t14-,15+.
What are the key properties of (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 343.43 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]prop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 44555326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).