3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

C30H31N3O3 — CID 91415753

IUPAC3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1)NO
InChIInChI=1S/C30H31N3O3/c34-29(16-12-24-6-8-25(9-7-24)13-17-30(35)31-36)28-14-10-27(11-15-28)23-33-20-18-32(19-21-33)22-26-4-2-1-3-5-26/h1-17,36H,18-23H2,(H,31,35)
InChIKeyQTGKJHNYJPFFTR-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.42
Rot. Bonds9

About 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide

3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 91415753) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID91415753
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
SMILESO=C(C=Cc1ccc(C=CC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1)NO
InChIInChI=1S/C30H31N3O3/c34-29(16-12-24-6-8-25(9-7-24)13-17-30(35)31-36)28-14-10-27(11-15-28)23-33-20-18-32(19-21-33)22-26-4-2-1-3-5-26/h1-17,36H,18-23H2,(H,31,35)
InChIKeyQTGKJHNYJPFFTR-UHFFFAOYSA-N
XLogP4.42
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.42
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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Related Compounds

(E)-3-[4-[(E)-3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756555
(E)-3-[4-[(E)-3-[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 24756557
(E)-3-[3-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
CID 25207656
(E)-N-hydroxy-3-[4-[(E)-3-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]prop-1-enyl]phenyl]prop-2-enamide
CID 24757863
3-[6-[3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 74428358
(E)-3-[6-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]-N-hydroxyprop-2-enamide
CID 25205223
(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
(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-[5-[(E)-3-[4-(4-benzylpiperazin-1-yl)phenyl]-3-oxoprop-1-enyl]-2-pyridinyl]prop-2-enoic acid
CID 67049516
(E)-3-[6-[(1-benzylpiperidin-4-yl)amino]-3-pyridinyl]-N-hydroxyprop-2-enamide
CID 86603772
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-3-[4-[[4-(1-benzoylbenzimidazol-2-yl)piperazin-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 50992239

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (CID 91415753) is 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is O=C(C=Cc1ccc(C=CC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1)NO.
What is the InChIKey of 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is QTGKJHNYJPFFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c34-29(16-12-24-6-8-25(9-7-24)13-17-30(35)31-36)28-14-10-27(11-15-28)23-33-20-18-32(19-21-33)22-26-4-2-1-3-5-26/h1-17,36H,18-23H2,(H,31,35).
What are the key properties of 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 481.60 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 91415753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).