6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one

C19H23ClN2O3 — CID 73348956

IUPAC6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESCc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1C
InChIInChI=1S/C19H23ClN2O3/c1-13-4-3-5-16(14(13)2)22-8-6-21(7-9-22)12-18-19(24)17(23)10-15(11-20)25-18/h3-5,10,24H,6-9,11-12H2,1-2H3
InChIKeyDFICXGRKXBBKTA-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.02
Rot. Bonds4

About 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one

6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 73348956) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID73348956
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Name6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one
SMILESCc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1C
InChIInChI=1S/C19H23ClN2O3/c1-13-4-3-5-16(14(13)2)22-8-6-21(7-9-22)12-18-19(24)17(23)10-15(11-20)25-18/h3-5,10,24H,6-9,11-12H2,1-2H3
InChIKeyDFICXGRKXBBKTA-UHFFFAOYSA-N
XLogP3.02
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-6-methyl-2-[[4-(2-methylphenyl)piperazin-1-yl]methyl]pyran-4-one
CID 71590993
4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327630
1-(2-chloroethyl)-4-(2,3-dimethylphenyl)piperazine
CID 61286908
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(2,3-dimethylphenyl)piperazine
CID 4987014
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
1-(2,3-dimethylphenyl)-4-[(4-phenylphenyl)methyl]piperazine;oxalic acid
CID 163327680
1-(2,3-dimethylphenyl)-4-[(4-methylsulfanylphenyl)methyl]piperazine
CID 1377205
2-chloro-5-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-1,3,4-thiadiazole
CID 80610152
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-4-nitrophenol
CID 782645
[4-(2,3-dimethylphenyl)piperazin-1-yl]-(4-ethylpiperazin-1-yl)methanone
CID 108988492
2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methylpyrido[1,2-a]pyrimidin-4-one
CID 46559558

Frequently Asked Questions

What is the IUPAC name of 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one (CID 73348956) is 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one is Cc1cccc(N2CCN(Cc3oc(CCl)cc(=O)c3O)CC2)c1C.
What is the InChIKey of 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is DFICXGRKXBBKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-13-4-3-5-16(14(13)2)22-8-6-21(7-9-22)12-18-19(24)17(23)10-15(11-20)25-18/h3-5,10,24H,6-9,11-12H2,1-2H3.
What are the key properties of 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one?
6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 362.86 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(chloromethyl)-2-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 73348956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).