3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide

C21H29N3O2 — CID 143411638

IUPAC3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide
SMILESCC(Cc1ccc(CN2CCN(C3=CCCC=C3)CC2)cc1)C(=O)NO
InChIInChI=1S/C21H29N3O2/c1-17(21(25)22-26)15-18-7-9-19(10-8-18)16-23-11-13-24(14-12-23)20-5-3-2-4-6-20/h3,5-10,17,26H,2,4,11-16H2,1H3,(H,22,25)
InChIKeyKHUWIAYNPZTJRK-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.72
Rot. Bonds6

About 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide

3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide (PubChem CID 143411638) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide
PubChem CID143411638
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide
SMILESCC(Cc1ccc(CN2CCN(C3=CCCC=C3)CC2)cc1)C(=O)NO
InChIInChI=1S/C21H29N3O2/c1-17(21(25)22-26)15-18-7-9-19(10-8-18)16-23-11-13-24(14-12-23)20-5-3-2-4-6-20/h3,5-10,17,26H,2,4,11-16H2,1H3,(H,22,25)
InChIKeyKHUWIAYNPZTJRK-UHFFFAOYSA-N
XLogP2.72
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)ethanol
CID 173071004
2-[4-[[4-(2-cyclohexa-1,5-dien-1-ylethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 139542624
1-cyclohexa-1,5-dien-1-yl-4-methylpiperazine;ethane
CID 143478856
1-[[4-(2-methylpropyl)phenyl]methyl]-4-phenylpiperazine
CID 174263891
N-[3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[4-[4-(morpholin-4-ylmethyl)phenyl]piperazin-1-yl]benzamide
CID 91504815
2-methyl-3-(methylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 119901426
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
(2S)-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]-N-pyrimidin-2-ylpropanamide
CID 51726510
N-[1-[4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]phenyl]ethyl]acetamide
CID 11588436
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
2-methyl-3-(methylamino)-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 79203852
3-(4-chlorophenyl)-2-methyl-N-(2-piperidin-1-ylpropyl)propanamide
CID 110301735

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide?
The IUPAC name of 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide (CID 143411638) is 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide.
What is the SMILES notation for 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide?
The canonical SMILES for 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide is CC(Cc1ccc(CN2CCN(C3=CCCC=C3)CC2)cc1)C(=O)NO.
What is the InChIKey of 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide?
The InChIKey is KHUWIAYNPZTJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-17(21(25)22-26)15-18-7-9-19(10-8-18)16-23-11-13-24(14-12-23)20-5-3-2-4-6-20/h3,5-10,17,26H,2,4,11-16H2,1H3,(H,22,25).
What are the key properties of 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide?
3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide has a molecular weight of 355.48 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-cyclohexa-1,5-dien-1-ylpiperazin-1-yl)methyl]phenyl]-N-hydroxy-2-methylpropanamide is sourced from PubChem (CID 143411638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).