1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

C17H27N2O+ — CID 59362011

IUPAC1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCCC(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H27N2O/c1-4-17(20)18-9-11-19(5-2,12-10-18)14-16-8-6-7-15(3)13-16/h6-8,13H,4-5,9-12,14H2,1-3H3/q+1
InChIKeyZLGMYGLHTOFWMT-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.58
Rot. Bonds4

About 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one

1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (PubChem CID 59362011) has the molecular formula C17H27N2O+ and a molecular weight of 275.42 g/mol. Its IUPAC name is 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
PubChem CID59362011
Molecular FormulaC17H27N2O+
Molecular Weight275.42 g/mol
Exact Mass275.21
IUPAC Name1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one
SMILESCCC(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1
InChIInChI=1S/C17H27N2O/c1-4-17(20)18-9-11-19(5-2,12-10-18)14-16-8-6-7-15(3)13-16/h6-8,13H,4-5,9-12,14H2,1-3H3/q+1
InChIKeyZLGMYGLHTOFWMT-UHFFFAOYSA-N
XLogP2.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane
CID 162014738
4-decylsulfonyl-1-ethyl-1-[(3-methylphenyl)methyl]piperazin-1-ium bromide
CID 87512305
2-(3-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 6469987
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2,2-dimethyl-1-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817960
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
4-ethyl-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxylic acid
CID 63125200
1-[4-(4-methylbenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818154
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
2-(4-aminophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119832324
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298

Frequently Asked Questions

What is the IUPAC name of 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The IUPAC name of 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one (CID 59362011) is 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The canonical SMILES for 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is CCC(=O)N1CC[N+](CC)(Cc2cccc(C)c2)CC1.
What is the InChIKey of 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
The InChIKey is ZLGMYGLHTOFWMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2O/c1-4-17(20)18-9-11-19(5-2,12-10-18)14-16-8-6-7-15(3)13-16/h6-8,13H,4-5,9-12,14H2,1-3H3/q+1.
What are the key properties of 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one?
1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one has a molecular weight of 275.42 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-ethyl-4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]propan-1-one is sourced from PubChem (CID 59362011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).