3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

C14H19ClN2O — CID 94993777

IUPAC3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-3,5-6,11,16H,4,7-10H2,1H3/t11-/m0/s1
InChIKeyXTLNARLPMAQJGT-NSHDSACASA-N
MW266.77 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one

3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (PubChem CID 94993777) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
PubChem CID94993777
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
SMILESC[C@H]1CNCCN1C(=O)CCc1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-3,5-6,11,16H,4,7-10H2,1H3/t11-/m0/s1
InChIKeyXTLNARLPMAQJGT-NSHDSACASA-N
XLogP2.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
CID 119473497
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 81478715
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
1-(2-methylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 119473271
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
4-chloro-N-[4-(2-methylpiperazin-1-yl)-4-oxobutyl]benzamide;hydrochloride
CID 119471862
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
(E)-3-(4-chlorophenyl)-1-[(2R)-2-methylpiperazin-1-yl]prop-2-en-1-one
CID 82704903

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one (CID 94993777) is 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is C[C@H]1CNCCN1C(=O)CCc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
The InChIKey is XTLNARLPMAQJGT-NSHDSACASA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-11-10-16-8-9-17(11)14(18)7-4-12-2-5-13(15)6-3-12/h2-3,5-6,11,16H,4,7-10H2,1H3/t11-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one?
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one has a molecular weight of 266.77 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 94993777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).