(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium

C18H25BrN3O3+ — CID 2575587

IUPAC(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C18H24BrN3O3/c1-21(11-13-10-14(19)6-7-15(13)25-2)12-22-16(23)18(20-17(22)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,24)/p+1
InChIKeyYAVJWERPUQMFLB-UHFFFAOYSA-O
MW411.32 g/mol
LogP1.68
Rot. Bonds5

About (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium

(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium (PubChem CID 2575587) has the molecular formula C18H25BrN3O3+ and a molecular weight of 411.32 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
PubChem CID2575587
Molecular FormulaC18H25BrN3O3+
Molecular Weight411.32 g/mol
Exact Mass410.11
IUPAC Name(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium
SMILESCOc1ccc(Br)cc1C[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O
InChIInChI=1S/C18H24BrN3O3/c1-21(11-13-10-14(19)6-7-15(13)25-2)12-22-16(23)18(20-17(22)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,24)/p+1
InChIKeyYAVJWERPUQMFLB-UHFFFAOYSA-O
XLogP1.68
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.32
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 17428005
(4-ethoxy-3-methoxyphenyl)methyl-methyl-[(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]azanium
CID 7480223
3-[(4-bromo-2,5-dimethoxyphenyl)methyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 16605599
(5S,6R)-3-[[(5-bromo-2-methoxyphenyl)methyl-methylamino]methyl]-6-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 51673256
(5-chloro-2-methoxyphenyl)methyl-methyl-[[(4S)-4-methyl-4-(3-methylbutyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9332435
(5-chloro-2-methoxyphenyl)methyl-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]-methylazanium
CID 9332428
3-[(2,5-dimethoxyphenyl)methyl]-8-methyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9401459
3-[(3-methoxy-4-methylphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 100677498
(5-bromo-2-methoxyphenyl)methyl-methyl-[(5-nitro-2-oxo-1-pyridinyl)methyl]azanium
CID 9239773
3-[2-(2-methoxyphenyl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7609851
1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-2,6-dione
CID 54970604
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The IUPAC name of (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium (CID 2575587) is (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The canonical SMILES for (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium is COc1ccc(Br)cc1C[NH+](C)CN1C(=O)NC2(CCCCC2)C1=O.
What is the InChIKey of (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
The InChIKey is YAVJWERPUQMFLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H24BrN3O3/c1-21(11-13-10-14(19)6-7-15(13)25-2)12-22-16(23)18(20-17(22)24)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11-12H2,1-2H3,(H,20,24)/p+1.
What are the key properties of (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium?
(5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium has a molecular weight of 411.32 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)methyl-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]-methylazanium is sourced from PubChem (CID 2575587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).