(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

C15H20BrN3O — CID 81111440

IUPAC(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C15H20BrN3O/c1-11-2-3-14(16)13(8-11)15(20)19-9-12(10-19)18-6-4-17-5-7-18/h2-3,8,12,17H,4-7,9-10H2,1H3
InChIKeyINVKPKYPYKBBET-UHFFFAOYSA-N
MW338.25 g/mol
LogP1.49
Rot. Bonds2

About (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone

(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (PubChem CID 81111440) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.

Molecular Properties

Compound Name(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
PubChem CID81111440
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC Name(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
SMILESCc1ccc(Br)c(C(=O)N2CC(N3CCNCC3)C2)c1
InChIInChI=1S/C15H20BrN3O/c1-11-2-3-14(16)13(8-11)15(20)19-9-12(10-19)18-6-4-17-5-7-18/h2-3,8,12,17H,4-7,9-10H2,1H3
InChIKeyINVKPKYPYKBBET-UHFFFAOYSA-N
XLogP1.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-bromo-5-methylphenyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427506
(2-bromo-5-methylphenyl)-[(2S)-2-methylpiperazin-1-yl]methanone
CID 82756036
(2-bromo-5-methylphenyl)-[(2R)-2-methylpiperazin-1-yl]methanone
CID 82755048
(4-bromo-3-fluorophenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 66203198
(5-chloro-2-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone
CID 82883104
(2-bromo-5-methylphenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 103932969
(2-bromo-5-methylphenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 81005616
7-(2-bromo-5-methylbenzoyl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 81003001
2-[1-(2-bromo-5-methylbenzoyl)azetidin-3-yl]acetic acid
CID 81111025
(3S,4S)-1-(2-bromo-5-methylbenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 114085401
(2-bromophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995656
(2-bromo-5-methylphenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 81112363

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The IUPAC name of (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone (CID 81111440) is (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone.
What is the SMILES notation for (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The canonical SMILES for (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is Cc1ccc(Br)c(C(=O)N2CC(N3CCNCC3)C2)c1.
What is the InChIKey of (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
The InChIKey is INVKPKYPYKBBET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-11-2-3-14(16)13(8-11)15(20)19-9-12(10-19)18-6-4-17-5-7-18/h2-3,8,12,17H,4-7,9-10H2,1H3.
What are the key properties of (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone?
(2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone has a molecular weight of 338.25 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methylphenyl)-(3-piperazin-1-ylazetidin-1-yl)methanone is sourced from PubChem (CID 81111440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).