2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

C14H19ClN2O3 — CID 4740944

IUPAC2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C14H19ClN2O3/c1-19-12-4-3-11(9-13(12)20-2)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRKRBURNJMZAMHR-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.59
Rot. Bonds4

About 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone

2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 4740944) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
PubChem CID4740944
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccc(N2CCN(C(=O)CCl)CC2)cc1OC
InChIInChI=1S/C14H19ClN2O3/c1-19-12-4-3-11(9-13(12)20-2)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyRKRBURNJMZAMHR-UHFFFAOYSA-N
XLogP1.59
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-(3,4,5-trimethoxyphenyl)piperazin-1-yl]ethanone
CID 4670659
2-(4-chlorophenoxy)-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone
CID 110363806
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
2-chloro-1-[4-(5-chloro-2-methoxyphenyl)piperazin-1-yl]ethanone
CID 134069379
2-amino-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 143061887
2-chloro-1-[4-[1-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethanone
CID 2757466
4-(3,4-dimethoxyphenyl)-N-pentylpiperazine-1-carboxamide
CID 113110884
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 1108344
2-chloro-1-[4-(4-chloro-3-ethylphenyl)piperazin-1-yl]ethanone
CID 91465258
(3,4-dimethoxyphenyl)-[4-(3,4-dimethylphenyl)piperazin-1-yl]methanone
CID 991613
cyclohexyl-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 110363777

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone (CID 4740944) is 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is COc1ccc(N2CCN(C(=O)CCl)CC2)cc1OC.
What is the InChIKey of 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is RKRBURNJMZAMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-19-12-4-3-11(9-13(12)20-2)16-5-7-17(8-6-16)14(18)10-15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone?
2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 298.77 g/mol, XLogP of 1.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 4740944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).