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

C16H23BrN2O — CID 80974460

IUPAC(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-12-5-6-14(17)13(11-12)15(20)18-7-9-19(10-8-18)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyYUIXVNMZSJZAOB-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.31
Rot. Bonds1

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

(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone (PubChem CID 80974460) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
PubChem CID80974460
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name(2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H23BrN2O/c1-12-5-6-14(17)13(11-12)15(20)18-7-9-19(10-8-18)16(2,3)4/h5-6,11H,7-10H2,1-4H3
InChIKeyYUIXVNMZSJZAOB-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

(2-bromo-5-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80953724
(5-bromo-2-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone
CID 65309336
(2-bromo-5-methylphenyl)-(4-propylpiperidin-1-yl)methanone
CID 81110133
(2-bromo-5-methylphenyl)-[4-(2-chloroethyl)piperazin-1-yl]methanone
CID 81117829
(2-bromo-5-methylphenyl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 81117231
1-(2-bromo-5-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 81110057
1-(2-bromo-5-methylbenzoyl)piperidine-4-carboxamide
CID 80948959
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
(2-bromo-5-methylphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 81002288
(2-bromo-5-methylphenyl)-(4-ethyl-4-methylpiperidin-1-yl)methanone
CID 81109492
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363
(2-bromo-5-methylphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 80973187

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone (CID 80974460) is (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone is Cc1ccc(Br)c(C(=O)N2CCN(C(C)(C)C)CC2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
The InChIKey is YUIXVNMZSJZAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-12-5-6-14(17)13(11-12)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 (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone?
(2-bromo-5-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 (2-bromo-5-methylphenyl)-(4-tert-butylpiperazin-1-yl)methanone is sourced from PubChem (CID 80974460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).