(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

C16H23ClN2O2 — CID 129403032

IUPAC(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(C[C@@H](C)O)C[C@@H]1C
InChIInChI=1S/C16H23ClN2O2/c1-11-8-14(17)4-5-15(11)16(21)19-7-6-18(9-12(19)2)10-13(3)20/h4-5,8,12-13,20H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyHXIRNOVNBUFSNG-QWHCGFSZSA-N
MW310.82 g/mol
LogP2.18
Rot. Bonds3

About (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone

(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (PubChem CID 129403032) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
PubChem CID129403032
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
SMILESCc1cc(Cl)ccc1C(=O)N1CCN(C[C@@H](C)O)C[C@@H]1C
InChIInChI=1S/C16H23ClN2O2/c1-11-8-14(17)4-5-15(11)16(21)19-7-6-18(9-12(19)2)10-13(3)20/h4-5,8,12-13,20H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1
InChIKeyHXIRNOVNBUFSNG-QWHCGFSZSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 100627126
(5-fluoro-2-hydroxyphenyl)-[(2S)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 129429747
[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]-(5-phenyl-1H-pyrrol-2-yl)methanone
CID 100627414
(2,5-dichlorophenyl)-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95337497
(2,4-dimethylphenyl)-[4-(2-hydroxypropyl)piperazin-1-yl]methanone
CID 56779839
(4-chloro-2-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956210
(5-chloro-2-fluorophenyl)-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methanone
CID 95351618
(2R)-4-[(2S)-2-hydroxypropyl]-2-methyl-N-(2-methyl-5-methylsulfanylphenyl)piperazine-1-carboxamide
CID 124882226
(2,4-dimethylphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 71877125
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
(4-chloro-2-methylphenyl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 122145539

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone (CID 129403032) is (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is Cc1cc(Cl)ccc1C(=O)N1CCN(C[C@@H](C)O)C[C@@H]1C.
What is the InChIKey of (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
The InChIKey is HXIRNOVNBUFSNG-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-8-14(17)4-5-15(11)16(21)19-7-6-18(9-12(19)2)10-13(3)20/h4-5,8,12-13,20H,6-7,9-10H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone?
(4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone has a molecular weight of 310.82 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl)-[(2S)-4-[(2R)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 129403032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).