2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

C14H20ClN2O+ — CID 2454964

IUPAC2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3/p+1
InChIKeyDVBSBXBABNLMIS-UHFFFAOYSA-O
MW267.78 g/mol
LogP0.46
Rot. Bonds3

About 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 2454964) has the molecular formula C14H20ClN2O+ and a molecular weight of 267.78 g/mol. Its IUPAC name is 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID2454964
Molecular FormulaC14H20ClN2O+
Molecular Weight267.78 g/mol
Exact Mass267.13
IUPAC Name2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1
InChIInChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3/p+1
InChIKeyDVBSBXBABNLMIS-UHFFFAOYSA-O
XLogP0.46
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
N,2,5-trimethyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9167772
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8810437
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(4-methylsulfonylphenyl)methanone
CID 9105671
[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
4-ethyl-N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]benzenesulfonamide
CID 9237931
N-methyl-N-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]thiophene-2-sulfonamide
CID 9167729
1-(4-chlorophenyl)sulfonyl-4-[(3-methylphenyl)methyl]piperazin-4-ium
CID 4755642
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9105645
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 2454964) is 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is Cc1cccc(C[NH+]2CCN(C(=O)CCl)CC2)c1.
What is the InChIKey of 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is DVBSBXBABNLMIS-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19ClN2O/c1-12-3-2-4-13(9-12)11-16-5-7-17(8-6-16)14(18)10-15/h2-4,9H,5-8,10-11H2,1H3/p+1.
What are the key properties of 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 267.78 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 2454964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).