3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one

C20H27N2O+ — CID 4742437

IUPAC3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H26N2O/c1-16(2)14-20(23)22-12-10-21(11-13-22)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3/p+1
InChIKeyODGBWHYYEMQCDI-UHFFFAOYSA-O
MW311.45 g/mol
LogP2.11
Rot. Bonds4

About 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one

3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one (PubChem CID 4742437) has the molecular formula C20H27N2O+ and a molecular weight of 311.45 g/mol. Its IUPAC name is 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one.

Molecular Properties

Compound Name3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
PubChem CID4742437
Molecular FormulaC20H27N2O+
Molecular Weight311.45 g/mol
Exact Mass311.21
IUPAC Name3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one
SMILESCC(C)CC(=O)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C20H26N2O/c1-16(2)14-20(23)22-12-10-21(11-13-22)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3/p+1
InChIKeyODGBWHYYEMQCDI-UHFFFAOYSA-O
XLogP2.11
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-3-methylbutan-1-one
CID 3325173
1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2,2-diphenylethanone
CID 4754444
[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 8694493
methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]-[2-oxo-2-(propylamino)ethyl]azanium
CID 8790151
[2-(cyclopropylamino)-2-oxoethyl]-methyl-[2-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8910937
2-[(3S)-1,1-dioxothiolan-3-yl]-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9398093
(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
N-[2-(4-ethylpiperazin-4-ium-1-yl)-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 7964463
(2R)-2-[4-(naphthalen-1-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 9047105
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
3-methyl-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-4-ium-1-yl]butan-1-one
CID 7065674
N-(2-ethylphenyl)-2-[4-(3-methylbutanoyl)piperazin-1-ium-1-yl]acetamide
CID 9022182

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one?
The IUPAC name of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one (CID 4742437) is 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one.
What is the SMILES notation for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one?
The canonical SMILES for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one is CC(C)CC(=O)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one?
The InChIKey is ODGBWHYYEMQCDI-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H26N2O/c1-16(2)14-20(23)22-12-10-21(11-13-22)15-18-8-5-7-17-6-3-4-9-19(17)18/h3-9,16H,10-15H2,1-2H3/p+1.
What are the key properties of 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one?
3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one has a molecular weight of 311.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]butan-1-one is sourced from PubChem (CID 4742437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).