2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

C26H34N4O4 — CID 87284452

IUPAC2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CNC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34N4O4/c1-7-34-22-10-17-13-30(24(27)18(17)11-19(22)25(33)29-6)14-21(31)15-8-16(12-28-5)23(32)20(9-15)26(2,3)4/h8-11,27-28,32H,7,12-14H2,1-6H3,(H,29,33)/b27-24-
InChIKeyCTXGCKGAZUYAKM-PNHLSOANSA-N
MW466.58 g/mol
LogP3.19
Rot. Bonds8

About 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide

2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 87284452) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.

Molecular Properties

Compound Name2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
PubChem CID87284452
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
SMILES[H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CNC)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H34N4O4/c1-7-34-22-10-17-13-30(24(27)18(17)11-19(22)25(33)29-6)14-21(31)15-8-16(12-28-5)23(32)20(9-15)26(2,3)4/h8-11,27-28,32H,7,12-14H2,1-6H3,(H,29,33)/b27-24-
InChIKeyCTXGCKGAZUYAKM-PNHLSOANSA-N
XLogP3.19
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-tert-butyl-5-ethoxy-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 58910000
ethyl 2-[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-hydroxyphenyl]acetate
CID 90974358
2-[2-(3-tert-butyl-5-chloro-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 87842972
2-[2-[3-tert-butyl-5-[3-(ethylamino)-3-oxopropyl]-4-hydroxyphenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 87284271
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67137259
2-[2-(5-tert-butyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide;hydrobromide
CID 67137059
2-[2-[8-tert-butyl-4-(cyanomethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 25101418
[3-tert-butyl-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]-2-methoxyphenyl] methanesulfonate
CID 87284724
6-ethoxy-2-[2-[4-hydroxy-3-methyl-5-[(2-oxopropylamino)methyl]phenyl]-2-oxoethyl]-3-imino-N-methyl-1H-isoindole-5-carboxamide
CID 67138577
2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-oxoethyl]-6-ethoxy-3-imino-N-(3-methoxypropyl)-1H-isoindole-5-carboxamide
CID 91497059
4-[3-tert-butyl-2-(3-carboxypropoxy)-5-[2-[6-ethoxy-3-imino-5-(methylcarbamoyl)-1H-isoindol-2-yl]acetyl]phenoxy]butanoic acid
CID 67139314
2-[2-[3-tert-butyl-4-hydroxy-5-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl]-6-ethoxy-1-imino-N-methyl-3H-isoindole-5-carboxamide;hydrobromide
CID 87284488

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 87284452) is 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(CNC)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is CTXGCKGAZUYAKM-PNHLSOANSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-7-34-22-10-17-13-30(24(27)18(17)11-19(22)25(33)29-6)14-21(31)15-8-16(12-28-5)23(32)20(9-15)26(2,3)4/h8-11,27-28,32H,7,12-14H2,1-6H3,(H,29,33)/b27-24-.
What are the key properties of 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-4-hydroxy-5-(methylaminomethyl)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 87284452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).