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

C15H21ClN2O2 — CID 82266664

IUPAC1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCc1cc(Cl)c(C)c(C(=O)CCN2CCNCC2)c1O
InChIInChI=1S/C15H21ClN2O2/c1-10-9-12(16)11(2)14(15(10)20)13(19)3-6-18-7-4-17-5-8-18/h9,17,20H,3-8H2,1-2H3
InChIKeyBAVNTGXTPMKHPF-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.14
Rot. Bonds4

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

1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one (PubChem CID 82266664) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
PubChem CID82266664
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
SMILESCc1cc(Cl)c(C)c(C(=O)CCN2CCNCC2)c1O
InChIInChI=1S/C15H21ClN2O2/c1-10-9-12(16)11(2)14(15(10)20)13(19)3-6-18-7-4-17-5-8-18/h9,17,20H,3-8H2,1-2H3
InChIKeyBAVNTGXTPMKHPF-UHFFFAOYSA-N
XLogP2.14
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266700
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)butan-1-one
CID 82266653
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
1-(2,6-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266630
1-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064821
1-(4-chloro-3-methylphenyl)-4-piperazin-1-ylbutan-1-one
CID 93213561
1-(5-chloro-2,4-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82268072
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813
1-(4-bromo-3-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82264457
1-(3-chloro-4-fluorophenyl)-3-piperazin-1-ylpropan-1-one
CID 96667810
1-(2-chloro-4-ethoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82267623
1-(2-methyl-1H-indol-3-yl)-3-piperazin-1-ylpropan-1-one
CID 95474523

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The IUPAC name of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one (CID 82266664) is 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The canonical SMILES for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one is Cc1cc(Cl)c(C)c(C(=O)CCN2CCNCC2)c1O.
What is the InChIKey of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
The InChIKey is BAVNTGXTPMKHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-9-12(16)11(2)14(15(10)20)13(19)3-6-18-7-4-17-5-8-18/h9,17,20H,3-8H2,1-2H3.
What are the key properties of 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one?
1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one is sourced from PubChem (CID 82266664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).