(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone

C16H23N2O+ — CID 7441438

IUPAC(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c19-16(15-7-4-8-15)18-11-9-17(10-12-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2/p+1
InChIKeyWVGNFEXDCBBELR-UHFFFAOYSA-O
MW259.37 g/mol
LogP0.71
Rot. Bonds3

About (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone

(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone (PubChem CID 7441438) has the molecular formula C16H23N2O+ and a molecular weight of 259.37 g/mol. Its IUPAC name is (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone.

Molecular Properties

Compound Name(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
PubChem CID7441438
Molecular FormulaC16H23N2O+
Molecular Weight259.37 g/mol
Exact Mass259.18
IUPAC Name(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone
SMILESO=C(C1CCC1)N1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C16H22N2O/c19-16(15-7-4-8-15)18-11-9-17(10-12-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2/p+1
InChIKeyWVGNFEXDCBBELR-UHFFFAOYSA-O
XLogP0.71
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R)-1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 1423531
[1-(1-benzylpiperidin-1-ium-4-yl)piperidin-3-yl]-piperidin-1-ylmethanone;2-hydroxy-2-oxoacetate
CID 44661611
(4-benzylpiperazin-4-ium-1-yl)-phenylmethanone chloride
CID 18530111
(4-methylpiperidin-1-yl)-[1-[(4-phenylmethoxyphenyl)methyl]piperidin-1-ium-4-yl]methanone
CID 6963042
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
[1-[(2-hydroxyphenyl)methyl]piperidin-1-ium-4-yl]-piperidin-1-ylmethanone
CID 7297487
(4R)-4-(4-benzylpiperazin-4-ium-1-carbonyl)-1-butylpyrrolidin-2-one
CID 9398169
[1-[[4-(diethylamino)phenyl]methyl]piperidin-1-ium-4-yl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 7317068
[5-(4-benzylpiperazin-4-ium-1-carbonyl)-1H-pyrrol-3-yl]-cyclohexylmethanone
CID 6987007
(4R)-4-(4-benzylpiperazin-4-ium-1-carbonyl)-1-[(2R)-1-methoxypropan-2-yl]pyrrolidin-2-one
CID 9364973
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
azepan-1-yl-[1-[(5-benzyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperidin-1-ium-4-yl]methanone
CID 9320064

Frequently Asked Questions

What is the IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone?
The IUPAC name of (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone (CID 7441438) is (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone.
What is the SMILES notation for (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone?
The canonical SMILES for (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone is O=C(C1CCC1)N1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone?
The InChIKey is WVGNFEXDCBBELR-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2O/c19-16(15-7-4-8-15)18-11-9-17(10-12-18)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13H2/p+1.
What are the key properties of (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone?
(4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone has a molecular weight of 259.37 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylpiperazin-4-ium-1-yl)-cyclobutylmethanone is sourced from PubChem (CID 7441438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).