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

C27H35N3O4 — CID 87283845

IUPAC2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
SMILES[H]/N=C1/c2cc(C(OC)C(N)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35N3O4/c1-26(2,3)19-11-17(12-20(22(19)32)27(4,5)6)21(31)14-30-13-16-9-8-15(10-18(16)24(30)28)23(34-7)25(29)33/h8-12,23,28,32H,13-14H2,1-7H3,(H2,29,33)/b28-24-
InChIKeyUIBOYDBBKOBSMQ-COOPMVRXSA-N
MW465.59 g/mol
LogP4.18
Rot. Bonds6

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

2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide (PubChem CID 87283845) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide.

Molecular Properties

Compound Name2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
PubChem CID87283845
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide
SMILES[H]/N=C1/c2cc(C(OC)C(N)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H35N3O4/c1-26(2,3)19-11-17(12-20(22(19)32)27(4,5)6)21(31)14-30-13-16-9-8-15(10-18(16)24(30)28)23(34-7)25(29)33/h8-12,23,28,32H,13-14H2,1-7H3,(H2,29,33)/b28-24-
InChIKeyUIBOYDBBKOBSMQ-COOPMVRXSA-N
XLogP4.18
TPSA116.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
CID 87284412
[2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
CID 87284455
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
CID 87284411
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methanesulfonamide;hydrobromide
CID 87283613
1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5-ethoxy-3-imino-1H-isoindol-2-yl)ethanone
CID 87283705
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide
CID 87283749
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-ethylcarbamic acid;hydrobromide
CID 87841619
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxypropanoic acid;2,2,2-trifluoroacetic acid
CID 87283649
[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-1-imino-3H-isoindol-5-yl]urea;hydrobromide
CID 87284163
4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284657
2-[[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]methoxy]acetohydrazide
CID 87284409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide?
The IUPAC name of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide (CID 87283845) is 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide.
What is the SMILES notation for 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide?
The canonical SMILES for 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide is [H]/N=C1/c2cc(C(OC)C(N)=O)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide?
The InChIKey is UIBOYDBBKOBSMQ-COOPMVRXSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-26(2,3)19-11-17(12-20(22(19)32)27(4,5)6)21(31)14-30-13-16-9-8-15(10-18(16)24(30)28)23(34-7)25(29)33/h8-12,23,28,32H,13-14H2,1-7H3,(H2,29,33)/b28-24-.
What are the key properties of 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide?
2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide has a molecular weight of 465.59 g/mol, XLogP of 4.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 87283845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).