(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone

C16H23BrN2O — CID 65309336

IUPAC(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O/c1-12-5-6-13(17)11-14(12)15(20)18-7-9-19(10-8-18)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyFCNSIWTVGNHGOT-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.31
Rot. Bonds1

About (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone

(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 65309336) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID65309336
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCc1ccc(Br)cc1C(=O)N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C16H23BrN2O/c1-12-5-6-13(17)11-14(12)15(20)18-7-9-19(10-8-18)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyFCNSIWTVGNHGOT-UHFFFAOYSA-N
XLogP3.31
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-bromo-2-methylphenyl)-(4-chloropiperidin-1-yl)methanone
CID 65309510
(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 80974460
1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 65309805
(5-bromo-2-methylphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460092
(5-bromo-2-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 65309140
2-[4-(5-bromo-2-methylbenzoyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77064947
2-[4-(4-bromo-2-chlorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 63337440
1-(5-bromo-2-methylbenzoyl)-N,N-dimethylpiperidine-4-carboxamide
CID 65309546
(5-bromo-2-methylphenyl)-(3,4-dimethylpiperidin-1-yl)methanone
CID 115871730
(5-bromo-2-methylphenyl)-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80668298
(5-bromo-2-methylphenyl)-(2,2-dimethylmorpholin-4-yl)methanone
CID 65307467
(4-bromo-1H-pyrrol-2-yl)-(4-tert-butylpiperazin-1-yl)methanone
CID 61244887

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone (CID 65309336) is (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone is Cc1ccc(Br)cc1C(=O)N1CCN(C(C)(C)C)CC1.
What is the InChIKey of (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is FCNSIWTVGNHGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-5-6-13(17)11-14(12)15(20)18-7-9-19(10-8-18)16(2,3)4/h5-6,11H,7-10H2,1-4H3.
What are the key properties of (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone has a molecular weight of 339.28 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 65309336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).