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

C13H18N2O — CID 82705562

IUPAC(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCNC[C@@H]2C)cc1
InChIInChI=1S/C13H18N2O/c1-10-3-5-12(6-4-10)13(16)15-8-7-14-9-11(15)2/h3-6,11,14H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyFGORNGDKYBLCCA-NSHDSACASA-N
MW218.30 g/mol
LogP1.43
Rot. Bonds1

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

(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (PubChem CID 82705562) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
PubChem CID82705562
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCNC[C@@H]2C)cc1
InChIInChI=1S/C13H18N2O/c1-10-3-5-12(6-4-10)13(16)15-8-7-14-9-11(15)2/h3-6,11,14H,7-9H2,1-2H3/t11-/m0/s1
InChIKeyFGORNGDKYBLCCA-NSHDSACASA-N
XLogP1.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-iodophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62671877
(2-methylpiperazin-1-yl)-(4-phenylphenyl)methanone
CID 69401759
(4-tert-butylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 62673639
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
(4-tert-butylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82705106
(4-ethylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82705638
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
(2,5-dimethylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82704843
(2-methylpiperazin-1-yl)-(4-phenoxyphenyl)methanone;hydrochloride
CID 119470393
[4-(difluoromethoxy)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 62672938
(2-methylpiperazin-1-yl)-(4-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119473409
(2-hydroxy-4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756335

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone (CID 82705562) is (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCNC[C@@H]2C)cc1.
What is the InChIKey of (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
The InChIKey is FGORNGDKYBLCCA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-3-5-12(6-4-10)13(16)15-8-7-14-9-11(15)2/h3-6,11,14H,7-9H2,1-2H3/t11-/m0/s1.
What are the key properties of (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone?
(4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone has a molecular weight of 218.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 82705562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).