1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one

C16H23ClN2O2 — CID 82266700

IUPAC1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCOc1c(C)cc(Cl)c(C)c1C(=O)CCN1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c1-11-10-13(17)12(2)15(16(11)21-3)14(20)4-7-19-8-5-18-6-9-19/h10,18H,4-9H2,1-3H3
InChIKeyZSYYIPFBZKZGRW-UHFFFAOYSA-N
MW310.82 g/mol
LogP2.44
Rot. Bonds5

About 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one

1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one (PubChem CID 82266700) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
PubChem CID82266700
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCOc1c(C)cc(Cl)c(C)c1C(=O)CCN1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c1-11-10-13(17)12(2)15(16(11)21-3)14(20)4-7-19-8-5-18-6-9-19/h10,18H,4-9H2,1-3H3
InChIKeyZSYYIPFBZKZGRW-UHFFFAOYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266664
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
1-(5-chloro-2,4-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82268072
1-(2,6-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266630
1-[2-(5-chloro-3,4-dimethoxy-2-methylphenyl)ethyl]piperazine
CID 117481369
4-chloro-3-methoxy-2-methyl-6-(2-piperazin-1-ylethyl)phenol
CID 117458585
1-[2-(3-chloro-5-fluoro-2-methoxy-6-methylphenyl)ethyl]piperazine
CID 117462557
1-(5-chloro-2-ethoxy-3,6-dimethylphenyl)butan-1-one
CID 82266724
2-(5-chloro-2-methoxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117358565
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-[3-(3-chloro-2,5-dimethyl-6-propoxyphenyl)propyl]piperazine
CID 83940725
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one (CID 82266700) is 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one is COc1c(C)cc(Cl)c(C)c1C(=O)CCN1CCNCC1.
What is the InChIKey of 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is ZSYYIPFBZKZGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-10-13(17)12(2)15(16(11)21-3)14(20)4-7-19-8-5-18-6-9-19/h10,18H,4-9H2,1-3H3.
What are the key properties of 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 310.82 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82266700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).