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

C27H36N4O4 — CID 87284411

IUPACN-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
SMILES[H]/N=C1/c2cc(N(N)C(=O)COC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-26(2,3)20-10-17(11-21(24(20)34)27(4,5)6)22(32)14-30-13-16-8-9-18(12-19(16)25(30)28)31(29)23(33)15-35-7/h8-12,28,34H,13-15,29H2,1-7H3/b28-25-
InChIKeyAMVRCAZPLDNZSF-FVDSYPCUSA-N
MW480.61 g/mol
LogP3.86
Rot. Bonds6

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

N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide (PubChem CID 87284411) has the molecular formula C27H36N4O4 and a molecular weight of 480.61 g/mol. Its IUPAC name is N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide.

Molecular Properties

Compound NameN-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
PubChem CID87284411
Molecular FormulaC27H36N4O4
Molecular Weight480.61 g/mol
Exact Mass480.27
IUPAC NameN-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide
SMILES[H]/N=C1/c2cc(N(N)C(=O)COC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N4O4/c1-26(2,3)20-10-17(11-21(24(20)34)27(4,5)6)22(32)14-30-13-16-8-9-18(12-19(16)25(30)28)31(29)23(33)15-35-7/h8-12,28,34H,13-15,29H2,1-7H3/b28-25-
InChIKeyAMVRCAZPLDNZSF-FVDSYPCUSA-N
XLogP3.86
TPSA119.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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-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]methoxy]acetohydrazide
CID 87284409
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-N,N-dimethyl-1H-isoindole-5-sulfonamide;hydrochloride
CID 87284260
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]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide;hydrobromide
CID 87284412
(E)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methylprop-2-enamide
CID 87283749
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-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetyl] 2,2,2-trifluoroacetate
CID 87284455
4-[3-tert-butyl-5-[2-(5-tert-butyl-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284098
4-[3-tert-butyl-5-[2-(5-ethoxy-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenoxy]butanamide
CID 87284657

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide?
The IUPAC name of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide (CID 87284411) is N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide.
What is the SMILES notation for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide?
The canonical SMILES for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide is [H]/N=C1/c2cc(N(N)C(=O)COC)ccc2CN1CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide?
The InChIKey is AMVRCAZPLDNZSF-FVDSYPCUSA-N. The full InChI is InChI=1S/C27H36N4O4/c1-26(2,3)20-10-17(11-21(24(20)34)27(4,5)6)22(32)14-30-13-16-8-9-18(12-19(16)25(30)28)31(29)23(33)15-35-7/h8-12,28,34H,13-15,29H2,1-7H3/b28-25-.
What are the key properties of N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide?
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide has a molecular weight of 480.61 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-3-imino-1H-isoindol-5-yl]-2-methoxyacetohydrazide is sourced from PubChem (CID 87284411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).