(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

C14H20N2O2 — CID 81426724

IUPAC(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-10-4-5-13(18-3)12(8-10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyREPKNTCNORQPGA-NSHDSACASA-N
MW248.33 g/mol
LogP1.44
Rot. Bonds2

About (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone

(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (PubChem CID 81426724) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
PubChem CID81426724
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
SMILESCOc1ccc(C)cc1C(=O)N1CCN[C@@H](C)C1
InChIInChI=1S/C14H20N2O2/c1-10-4-5-13(18-3)12(8-10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m0/s1
InChIKeyREPKNTCNORQPGA-NSHDSACASA-N
XLogP1.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 50999804
(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2-fluoro-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426729
(2,4-dimethylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426420
4-methoxy-3-(3-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119576893
(2-hydroxy-4-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81426616
1,4-diazepan-1-yl-(2-methoxy-5-methylphenyl)methanone
CID 62504199
(3,4-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428147
(4-chloro-2-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119580362
(3,5-dimethoxy-4-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 119580704
(2,6-dimethoxyphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81428792
(3-fluoro-4-methoxyphenyl)-(3-methylpiperazin-1-yl)methanone
CID 65418976

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone (CID 81426724) is (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is COc1ccc(C)cc1C(=O)N1CCN[C@@H](C)C1.
What is the InChIKey of (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
The InChIKey is REPKNTCNORQPGA-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-4-5-13(18-3)12(8-10)14(17)16-7-6-15-11(2)9-16/h4-5,8,11,15H,6-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone?
(2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone has a molecular weight of 248.33 g/mol, XLogP of 1.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 81426724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).