[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone

C14H17BrClN3O — CID 107940039

IUPAC[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C14H17BrClN3O/c15-11-5-10(6-12(16)7-11)14(20)19-3-1-18(2-4-19)13-8-17-9-13/h5-7,13,17H,1-4,8-9H2
InChIKeyAGTYHIKGIWDHAR-UHFFFAOYSA-N
MW358.67 g/mol
LogP1.83
Rot. Bonds2

About [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone

[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone (PubChem CID 107940039) has the molecular formula C14H17BrClN3O and a molecular weight of 358.67 g/mol. Its IUPAC name is [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
PubChem CID107940039
Molecular FormulaC14H17BrClN3O
Molecular Weight358.67 g/mol
Exact Mass357.02
IUPAC Name[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone
SMILESO=C(c1cc(Cl)cc(Br)c1)N1CCN(C2CNC2)CC1
InChIInChI=1S/C14H17BrClN3O/c15-11-5-10(6-12(16)7-11)14(20)19-3-1-18(2-4-19)13-8-17-9-13/h5-7,13,17H,1-4,8-9H2
InChIKeyAGTYHIKGIWDHAR-UHFFFAOYSA-N
XLogP1.83
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.67
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(azetidin-3-yl)piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 66201748
(3-bromo-5-chlorophenyl)-(4-chloropiperidin-1-yl)methanone
CID 107940961
(3-bromo-5-chlorophenyl)-(4-methylpiperidin-1-yl)methanone
CID 110407354
1-[4-(3-bromo-5-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 103826408
(3-bromo-5-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 103827075
[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-1-methylpyrrol-2-yl)methanone
CID 66202146
[4-(azetidin-3-yl)piperazin-1-yl]-(4-bromo-2-hydroxyphenyl)methanone
CID 66202336
2-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetic acid
CID 107938177
(3-bromo-5-chlorophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 106812651
(3-bromo-5-chlorophenyl)-(4,4-diethylpiperidin-1-yl)methanone
CID 107952407
[4-(azetidin-3-yl)piperazin-1-yl]-(5-iodothiophen-3-yl)methanone
CID 79693177
N-[1-(3-bromo-5-chlorobenzoyl)piperidin-4-yl]acetamide
CID 103826810

Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The IUPAC name of [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone (CID 107940039) is [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone.
What is the SMILES notation for [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The canonical SMILES for [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone is O=C(c1cc(Cl)cc(Br)c1)N1CCN(C2CNC2)CC1.
What is the InChIKey of [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
The InChIKey is AGTYHIKGIWDHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClN3O/c15-11-5-10(6-12(16)7-11)14(20)19-3-1-18(2-4-19)13-8-17-9-13/h5-7,13,17H,1-4,8-9H2.
What are the key properties of [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone?
[4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone has a molecular weight of 358.67 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-3-yl)piperazin-1-yl]-(3-bromo-5-chlorophenyl)methanone is sourced from PubChem (CID 107940039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).