1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone

C15H21ClN2O3 — CID 156906478

IUPAC1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O3/c1-20-15(21-2)14(19)18-8-6-17(7-9-18)11-12-4-3-5-13(16)10-12/h3-5,10,15H,6-9,11H2,1-2H3
InChIKeyWUYDAFIIWBDPMJ-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.60
Rot. Bonds5

About 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone

1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone (PubChem CID 156906478) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone.

Molecular Properties

Compound Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone
PubChem CID156906478
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone
SMILESCOC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C15H21ClN2O3/c1-20-15(21-2)14(19)18-8-6-17(7-9-18)11-12-4-3-5-13(16)10-12/h3-5,10,15H,6-9,11H2,1-2H3
InChIKeyWUYDAFIIWBDPMJ-UHFFFAOYSA-N
XLogP1.60
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone?
The IUPAC name of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone (CID 156906478) is 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone.
What is the SMILES notation for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone?
The canonical SMILES for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone is COC(OC)C(=O)N1CCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone?
The InChIKey is WUYDAFIIWBDPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-20-15(21-2)14(19)18-8-6-17(7-9-18)11-12-4-3-5-13(16)10-12/h3-5,10,15H,6-9,11H2,1-2H3.
What are the key properties of 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone?
1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone has a molecular weight of 312.80 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2,2-dimethoxyethanone is sourced from PubChem (CID 156906478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).