2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone

C15H20BrClN4O2 — CID 155215314

IUPAC2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone
SMILESCNC1CN(C2CN(C(=O)CNc3cc(Br)c(Cl)cc3O)C2)C1
InChIInChI=1S/C15H20BrClN4O2/c1-18-9-5-20(6-9)10-7-21(8-10)15(23)4-19-13-2-11(16)12(17)3-14(13)22/h2-3,9-10,18-19,22H,4-8H2,1H3
InChIKeyQPGQVHBIQKKINR-UHFFFAOYSA-N
MW403.71 g/mol
LogP1.33
Rot. Bonds5

About 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone

2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone (PubChem CID 155215314) has the molecular formula C15H20BrClN4O2 and a molecular weight of 403.71 g/mol. Its IUPAC name is 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone
PubChem CID155215314
Molecular FormulaC15H20BrClN4O2
Molecular Weight403.71 g/mol
Exact Mass402.05
IUPAC Name2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone
SMILESCNC1CN(C2CN(C(=O)CNc3cc(Br)c(Cl)cc3O)C2)C1
InChIInChI=1S/C15H20BrClN4O2/c1-18-9-5-20(6-9)10-7-21(8-10)15(23)4-19-13-2-11(16)12(17)3-14(13)22/h2-3,9-10,18-19,22H,4-8H2,1H3
InChIKeyQPGQVHBIQKKINR-UHFFFAOYSA-N
XLogP1.33
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.71
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-[1-[2-(4-chloro-5-cyclopropyl-2-hydroxyanilino)acetyl]azetidin-3-yl]azetidin-3-yl]prop-2-enamide
CID 86278958
1-[3-[4-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279885
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 86279165
1-[4-(azetidin-3-yl)piperazin-1-yl]-2-(4,5-dichloro-2-hydroxyanilino)ethanone;hydrochloride
CID 131734446
1-(4-acetylpiperazin-1-yl)-2-(4-chloro-2-hydroxy-5-methylanilino)ethanone
CID 134369108
1-[3-[4-[2-[4-chloro-2-hydroxy-5-(2,2,2-trifluoroethyl)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 90460824
2-(2-bromo-4-chloroanilino)-1-piperidin-1-ylethanone
CID 80979229
N-[1-[2-(4-chloro-2-hydroxy-5-methylanilino)acetyl]piperidin-4-yl]prop-2-enamide;ethane
CID 142573040
2-(2-chloroanilino)-1-(3-methylpiperidin-1-yl)ethanone
CID 78782428
1-[3-[4-[2-[4,5-dichloro-2-(2,2,2-trifluoroethylamino)anilino]acetyl]piperazin-1-yl]azetidin-1-yl]prop-2-en-1-one
CID 135341122
4-[4-[2-(4,5-dichloro-2-hydroxyanilino)acetyl]piperazin-1-yl]-2,3,5,6-tetrafluorobenzenesulfonamide
CID 167080301
2-(5-bromo-4-fluoro-2-methylanilino)-1-pyrrolidin-1-ylethanone
CID 103238734

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone?
The IUPAC name of 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone (CID 155215314) is 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone?
The canonical SMILES for 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone is CNC1CN(C2CN(C(=O)CNc3cc(Br)c(Cl)cc3O)C2)C1.
What is the InChIKey of 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone?
The InChIKey is QPGQVHBIQKKINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN4O2/c1-18-9-5-20(6-9)10-7-21(8-10)15(23)4-19-13-2-11(16)12(17)3-14(13)22/h2-3,9-10,18-19,22H,4-8H2,1H3.
What are the key properties of 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone?
2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone has a molecular weight of 403.71 g/mol, XLogP of 1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-chloro-2-hydroxyanilino)-1-[3-[3-(methylamino)azetidin-1-yl]azetidin-1-yl]ethanone is sourced from PubChem (CID 155215314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).