(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

C24H27N3O3 — CID 25206853

IUPAC(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1CN(c2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1
InChIInChI=1S/C24H27N3O3/c1-17-15-27(16-18(2)25-17)22-8-4-7-21(14-22)23(28)11-9-19-5-3-6-20(13-19)10-12-24(29)26-30/h3-14,17-18,25,30H,15-16H2,1-2H3,(H,26,29)/b11-9+,12-10+/t17-,18+
InChIKeyDGWNXVDBHBMYBI-DOKAVIGKSA-N
MW405.50 g/mol
LogP3.29
Rot. Bonds6

About (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 25206853) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID25206853
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESC[C@@H]1CN(c2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1
InChIInChI=1S/C24H27N3O3/c1-17-15-27(16-18(2)25-17)22-8-4-7-21(14-22)23(28)11-9-19-5-3-6-20(13-19)10-12-24(29)26-30/h3-14,17-18,25,30H,15-16H2,1-2H3,(H,26,29)/b11-9+,12-10+/t17-,18+
InChIKeyDGWNXVDBHBMYBI-DOKAVIGKSA-N
XLogP3.29
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-N-hydroxy-3-[3-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]phenyl]prop-2-enamide
CID 25206524
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)-3-[3-[(E)-3-(3-aminophenyl)-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 88915064
(E)-N-hydroxy-3-[6-[(E)-3-oxo-3-(3-piperazin-1-ylphenyl)prop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 25206525
N-hydroxy-3-[3-[3-[4-(4-methylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74428828
(E)-N-hydroxy-3-[3-[(E)-3-oxo-3-[3-[(4-phenylpiperazin-1-yl)methyl]phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 25207493
3-[4-[3-(3-chlorophenyl)-3-oxoprop-1-enyl]-3-fluorophenyl]-N-hydroxyprop-2-enamide
CID 73031043
(E)-3-[6-[(E)-3-[4-[(3R,5S)-4-acetyl-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25206038
(E)-N-hydroxy-3-[4-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 24756560
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
3-[3-[3-[2-(4-acetylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 74428920
N-[3-[(Z)-3-[4-[(Z)-3-(3-acetamidophenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]acetamide
CID 21159287

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (CID 25206853) is (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is C[C@@H]1CN(c2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)C[C@H](C)N1.
What is the InChIKey of (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is DGWNXVDBHBMYBI-DOKAVIGKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-15-27(16-18(2)25-17)22-8-4-7-21(14-22)23(28)11-9-19-5-3-6-20(13-19)10-12-24(29)26-30/h3-14,17-18,25,30H,15-16H2,1-2H3,(H,26,29)/b11-9+,12-10+/t17-,18+.
What are the key properties of (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(E)-3-[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 25206853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).