3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one

C15H21ClN2O — CID 124589289

IUPAC3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H](C)N1
InChIInChI=1S/C15H21ClN2O/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyZDRLYVXDSZNBMP-TXEJJXNPSA-N
MW280.80 g/mol
LogP2.48
Rot. Bonds3

About 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one

3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one (PubChem CID 124589289) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
PubChem CID124589289
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
SMILESC[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H](C)N1
InChIInChI=1S/C15H21ClN2O/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3/t11-,12+
InChIKeyZDRLYVXDSZNBMP-TXEJJXNPSA-N
XLogP2.48
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
3-(3-chlorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561954
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124589038
1-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 124574556
(3S,4S)-1-[3-(3-chlorophenyl)propanoyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135095407
3-(4-chlorothiophen-2-yl)-1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124589955
3-(3-chlorophenyl)-1-(4-methylsulfonylpiperidin-1-yl)propan-1-one
CID 90586406
3-(3-chlorophenyl)-1-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]propan-1-one
CID 135087455
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
3-(3-bromophenyl)-1-[(3S)-3-methylpiperazin-1-yl]propan-1-one
CID 124670153
1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 124590081

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one (CID 124589289) is 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one is C[C@@H]1CN(C(=O)CCc2cccc(Cl)c2)C[C@H](C)N1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
The InChIKey is ZDRLYVXDSZNBMP-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-11-9-18(10-12(2)17-11)15(19)7-6-13-4-3-5-14(16)8-13/h3-5,8,11-12,17H,6-7,9-10H2,1-2H3/t11-,12+.
What are the key properties of 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one?
3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one has a molecular weight of 280.80 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 124589289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).