[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone

C17H26N2O — CID 67629599

IUPAC[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1
InChIInChI=1S/C17H26N2O/c1-4-5-8-15-12-19(11-10-18-15)17(20)16-9-6-7-13(2)14(16)3/h6-7,9,15,18H,4-5,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQDSYUTBZXYABTD-HNNXBMFYSA-N
MW274.41 g/mol
LogP2.91
Rot. Bonds4

About [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone

[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone (PubChem CID 67629599) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
PubChem CID67629599
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone
SMILESCCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1
InChIInChI=1S/C17H26N2O/c1-4-5-8-15-12-19(11-10-18-15)17(20)16-9-6-7-13(2)14(16)3/h6-7,9,15,18H,4-5,8,10-12H2,1-3H3/t15-/m0/s1
InChIKeyQDSYUTBZXYABTD-HNNXBMFYSA-N
XLogP2.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-butylpiperazin-1-yl)-naphthalen-1-ylmethanone
CID 56993036
(3-hydroxy-2-methylphenyl)-(3-methylpiperazin-1-yl)methanone
CID 82829933
1-[(3R)-3-pentylpiperazin-1-yl]ethanone
CID 11367628
(2,3-dimethylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 78783803
(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507977
(4-chloro-2-methylphenyl)-[(3S)-3-ethylpiperazin-1-yl]methanone
CID 95210383
methyl 2-(3-butylpiperazin-1-yl)benzoate
CID 44829015
ethyl (3R)-1-(2,3-dimethylbenzoyl)piperidine-3-carboxylate
CID 81338799
[2-(2,3-dimethylbenzoyl)-2,6-diazaspiro[3.3]heptan-7-yl] 2-methylheptanoate
CID 175112914
(2R)-N-[[(3R)-1-(2,3-dimethylbenzoyl)piperidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 100649892
(2,3-dimethylphenyl)-[3-(methylsulfonylmethyl)piperidin-1-yl]methanone
CID 122132317
(2,3-dihydroxyphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 104894013

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The IUPAC name of [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone (CID 67629599) is [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone.
What is the SMILES notation for [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The canonical SMILES for [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone is CCCC[C@H]1CN(C(=O)c2cccc(C)c2C)CCN1.
What is the InChIKey of [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
The InChIKey is QDSYUTBZXYABTD-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-5-8-15-12-19(11-10-18-15)17(20)16-9-6-7-13(2)14(16)3/h6-7,9,15,18H,4-5,8,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone?
[(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone has a molecular weight of 274.41 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-butylpiperazin-1-yl]-(2,3-dimethylphenyl)methanone is sourced from PubChem (CID 67629599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).