[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide

C25H33BrN4O3 — CID 87284163

IUPAC[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
SMILESBr.[H]/N=C1/c2ccc(NC(N)=O)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O3.BrH/c1-24(2,3)18-10-14(11-19(21(18)31)25(4,5)6)20(30)13-29-12-15-9-16(28-23(27)32)7-8-17(15)22(29)26;/h7-11,26,31H,12-13H2,1-6H3,(H3,27,28,32);1H/b26-22-;
InChIKeyHZEPJQQJNARVOR-ZRZFDMQESA-N
MW517.47 g/mol
LogP5.08
Rot. Bonds4

About [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide

[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide (PubChem CID 87284163) has the molecular formula C25H33BrN4O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide.

Molecular Properties

Compound Name[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
PubChem CID87284163
Molecular FormulaC25H33BrN4O3
Molecular Weight517.47 g/mol
Exact Mass516.17
IUPAC Name[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
SMILESBr.[H]/N=C1/c2ccc(NC(N)=O)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H32N4O3.BrH/c1-24(2,3)18-10-14(11-19(21(18)31)25(4,5)6)20(30)13-29-12-15-9-16(28-23(27)32)7-8-17(15)22(29)26;/h7-11,26,31H,12-13H2,1-6H3,(H3,27,28,32);1H/b26-22-;
InChIKeyHZEPJQQJNARVOR-ZRZFDMQESA-N
XLogP5.08
TPSA119.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.47
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]oxy]propanoic acid
CID 87284698
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
CID 87283845
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
CID 87284412
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)ethanone;hydrobromide
CID 22930041
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
CID 87284411
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
CID 87284409
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-imino-7H-pyrrolo[3,4-b]pyridin-6-yl)ethanone
CID 87284414
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
CID 87284260

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide?
The IUPAC name of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide (CID 87284163) is [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide.
What is the SMILES notation for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide?
The canonical SMILES for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide is Br.[H]/N=C1/c2ccc(NC(N)=O)cc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide?
The InChIKey is HZEPJQQJNARVOR-ZRZFDMQESA-N. The full InChI is InChI=1S/C25H32N4O3.BrH/c1-24(2,3)18-10-14(11-19(21(18)31)25(4,5)6)20(30)13-29-12-15-9-16(28-23(27)32)7-8-17(15)22(29)26;/h7-11,26,31H,12-13H2,1-6H3,(H3,27,28,32);1H/b26-22-;.
What are the key properties of [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide?
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide has a molecular weight of 517.47 g/mol, XLogP of 5.08, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide is sourced from PubChem (CID 87284163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).