2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone

C16H23ClN2O3 — CID 4962199

IUPAC2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-12-8-14(21-2)15(22-3)9-13(12)11-18-4-6-19(7-5-18)16(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQIYZREYAXBOCII-UHFFFAOYSA-N
MW326.82 g/mol
LogP1.90
Rot. Bonds5

About 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone

2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone (PubChem CID 4962199) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
PubChem CID4962199
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Name2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
SMILESCOc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C16H23ClN2O3/c1-12-8-14(21-2)15(22-3)9-13(12)11-18-4-6-19(7-5-18)16(20)10-17/h8-9H,4-7,10-11H2,1-3H3
InChIKeyQIYZREYAXBOCII-UHFFFAOYSA-N
XLogP1.90
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 43030406
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-1-one
CID 9318967
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 24580217
3-methyl-1-[4-[(2,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]butan-1-one
CID 1203197
[2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl] 4-ethyl-5-methylthiophene-2-carboxylate
CID 17471435
2-chloro-1-[4-[(2,4,6-trimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 52916311
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 8829362
1-[4-[2-(4,5-dimethoxy-2-methylphenyl)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110805906
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-(2,5-dimethylphenyl)acetamide
CID 8719515
N-(4-chlorophenyl)-4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1-carbothioamide
CID 9098035
2-(4,5-dimethoxy-2-methylphenyl)-1-morpholin-4-ylethanone
CID 110770037

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone (CID 4962199) is 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone is COc1cc(C)c(CN2CCN(C(=O)CCl)CC2)cc1OC.
What is the InChIKey of 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
The InChIKey is QIYZREYAXBOCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-12-8-14(21-2)15(22-3)9-13(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-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone?
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone has a molecular weight of 326.82 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 4962199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).