[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone

C17H25ClN2O — CID 176809510

IUPAC[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone
SMILESC[C@@H]1CN(C(C)(C)C)[C@@H](C)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O/c1-12-11-20(17(3,4)5)13(2)10-19(12)16(21)14-6-8-15(18)9-7-14/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m1/s1
InChIKeyMDWORPMLVOVJRO-OLZOCXBDSA-N
MW308.85 g/mol
LogP3.67
Rot. Bonds1

About [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone

[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone (PubChem CID 176809510) has the molecular formula C17H25ClN2O and a molecular weight of 308.85 g/mol. Its IUPAC name is [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone.

Molecular Properties

Compound Name[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone
PubChem CID176809510
Molecular FormulaC17H25ClN2O
Molecular Weight308.85 g/mol
Exact Mass308.17
IUPAC Name[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone
SMILESC[C@@H]1CN(C(C)(C)C)[C@@H](C)CN1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H25ClN2O/c1-12-11-20(17(3,4)5)13(2)10-19(12)16(21)14-6-8-15(18)9-7-14/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m1/s1
InChIKeyMDWORPMLVOVJRO-OLZOCXBDSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170433444
(2-methylaziridin-1-yl)-(4-methylsulfanylphenyl)methanone
CID 22932713
(4-methoxyphenyl)-(2-methylaziridin-1-yl)methanone
CID 11194838
[3-[(2R)-2-methylaziridine-1-carbonyl]-5-[(2S)-2-methylaziridine-1-carbonyl]phenyl]-[(2R)-2-methylaziridin-1-yl]methanone
CID 98086105
(4-chlorophenyl)-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 119472310
1-(4-chlorobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 106741708
(2-methylaziridin-1-yl)-(4-propylphenyl)methanone
CID 22282369
(4-chlorophenyl)-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595523
(4-cyclohexylphenyl)-(2-methylaziridin-1-yl)methanone
CID 22282326
[3-[(3S)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-oxopropyl]-(2-methylpropyl)azanium
CID 7132416
1-[(3R)-4-(4-chlorobenzoyl)-3-methylpiperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 7132415
[(2S)-4-[4-(4-chlorophenyl)phthalazin-1-yl]-2-methylpiperazin-1-yl]-phenylmethanone
CID 46891165

Frequently Asked Questions

What is the IUPAC name of [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone?
The IUPAC name of [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone (CID 176809510) is [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone.
What is the SMILES notation for [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone?
The canonical SMILES for [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone is C[C@@H]1CN(C(C)(C)C)[C@@H](C)CN1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone?
The InChIKey is MDWORPMLVOVJRO-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H25ClN2O/c1-12-11-20(17(3,4)5)13(2)10-19(12)16(21)14-6-8-15(18)9-7-14/h6-9,12-13H,10-11H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone?
[(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone has a molecular weight of 308.85 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5S)-4-tert-butyl-2,5-dimethylpiperazin-1-yl]-(4-chlorophenyl)methanone is sourced from PubChem (CID 176809510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).