(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

C24H27N3O3 — CID 25206850

IUPAC(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN1CCN(Cc2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)NO)c2)CC1
InChIInChI=1S/C24H27N3O3/c1-26-13-15-27(16-14-26)18-21-7-2-3-8-22(21)23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)25-30/h2-12,17,30H,13-16,18H2,1H3,(H,25,29)/b11-9+,12-10+
InChIKeyLXBFZWRLQQPYAL-WGDLNXRISA-N
MW405.50 g/mol
LogP2.85
Rot. Bonds7

About (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25206850) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
PubChem CID25206850
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
SMILESCN1CCN(Cc2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)NO)c2)CC1
InChIInChI=1S/C24H27N3O3/c1-26-13-15-27(16-14-26)18-21-7-2-3-8-22(21)23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)25-30/h2-12,17,30H,13-16,18H2,1H3,(H,25,29)/b11-9+,12-10+
InChIKeyLXBFZWRLQQPYAL-WGDLNXRISA-N
XLogP2.85
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.85
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25206850) is (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is CN1CCN(Cc2ccccc2C(=O)/C=C/c2cccc(/C=C/C(=O)NO)c2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is LXBFZWRLQQPYAL-WGDLNXRISA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26-13-15-27(16-14-26)18-21-7-2-3-8-22(21)23(28)11-9-19-5-4-6-20(17-19)10-12-24(29)25-30/h2-12,17,30H,13-16,18H2,1H3,(H,25,29)/b11-9+,12-10+.
What are the key properties of (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[3-[(E)-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25206850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).