2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

C16H23ClN2O — CID 52916311

IUPAC2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)CCl)CC2)c(C)c1
InChIInChI=1S/C16H23ClN2O/c1-12-8-13(2)15(14(3)9-12)11-18-4-6-19(7-5-18)16(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyDQEIKGKELUBGER-UHFFFAOYSA-N
MW294.83 g/mol
LogP2.49
Rot. Bonds3

About 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 52916311) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID52916311
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCc1cc(C)c(CN2CCN(C(=O)CCl)CC2)c(C)c1
InChIInChI=1S/C16H23ClN2O/c1-12-8-13(2)15(14(3)9-12)11-18-4-6-19(7-5-18)16(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyDQEIKGKELUBGER-UHFFFAOYSA-N
XLogP2.49
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]butan-1-one
CID 48558797
methyl 4-[(2,4,6-trimethylphenyl)methyl]piperazine-1-carboxylate
CID 48558731
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
5-methyl-1-[2-oxo-2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethyl]pyrimidine-2,4-dione
CID 53299297
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
1-(4-benzylpiperazin-1-yl)-2-chloroethanone;hydrochloride
CID 16806065
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
2-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanethioamide
CID 63336479
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
2-chloro-1-[4-[[3-chloro-5-(methoxymethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 154856876
3,5-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 91299559
2-chloro-1-[4-[(2-ethoxy-6-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 170962152

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone (CID 52916311) is 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is Cc1cc(C)c(CN2CCN(C(=O)CCl)CC2)c(C)c1.
What is the InChIKey of 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DQEIKGKELUBGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12-8-13(2)15(14(3)9-12)11-18-4-6-19(7-5-18)16(20)10-17/h8-9H,4-7,10-11H2,1-3H3.
What are the key properties of 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 294.83 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).