(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

C23H27N2O2+ — CID 6982704

IUPAC(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O2/c1-23(2,27)13-12-19-8-10-21(11-9-19)22(26)25-16-14-24(15-17-25)18-20-6-4-3-5-7-20/h3-11,27H,14-18H2,1-2H3/p+1
InChIKeyHASZGJKPUNJCLQ-UHFFFAOYSA-O
MW363.48 g/mol
LogP1.35
Rot. Bonds3

About (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone

(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (PubChem CID 6982704) has the molecular formula C23H27N2O2+ and a molecular weight of 363.48 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
PubChem CID6982704
Molecular FormulaC23H27N2O2+
Molecular Weight363.48 g/mol
Exact Mass363.21
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
SMILESCC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1
InChIInChI=1S/C23H26N2O2/c1-23(2,27)13-12-19-8-10-21(11-9-19)22(26)25-16-14-24(15-17-25)18-20-6-4-3-5-7-20/h3-11,27H,14-18H2,1-2H3/p+1
InChIKeyHASZGJKPUNJCLQ-UHFFFAOYSA-O
XLogP1.35
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
1-[4-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]pyrrolidin-2-one
CID 7964634
3-[(4-benzoylpiperazin-1-ium-1-yl)methyl]benzonitrile
CID 9223407
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 1070449
(4-benzylpiperazin-4-ium-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 9041784
[4-[(4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 4754515
4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]benzonitrile
CID 8623891
N-cyclopropyl-3-[1-[4-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]piperidin-4-yl]propanamide
CID 24790188
(4-benzylpiperazin-4-ium-1-yl)-[2-(2-methoxyethylsulfanyl)phenyl]methanone
CID 2218448
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone (CID 6982704) is (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is CC(C)(O)C#Cc1ccc(C(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
The InChIKey is HASZGJKPUNJCLQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H26N2O2/c1-23(2,27)13-12-19-8-10-21(11-9-19)22(26)25-16-14-24(15-17-25)18-20-6-4-3-5-7-20/h3-11,27H,14-18H2,1-2H3/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone?
(4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone has a molecular weight of 363.48 g/mol, XLogP of 1.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone is sourced from PubChem (CID 6982704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).