4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide

C25H31N3O5 — CID 87284639

IUPAC4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
SMILES[H]/N=C1/c2ccc(OC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)19-11-15(12-21(23(19)31)33-9-5-6-22(26)30)20(29)14-28-13-16-10-17(32-4)7-8-18(16)24(28)27/h7-8,10-12,27,31H,5-6,9,13-14H2,1-4H3,(H2,26,30)/b27-24-
InChIKeyUCYCVCBRNFYOGR-PNHLSOANSA-N
MW453.54 g/mol
LogP3.37
Rot. Bonds9

About 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide

4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide (PubChem CID 87284639) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide.

Molecular Properties

Compound Name4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
PubChem CID87284639
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Name4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide
SMILES[H]/N=C1/c2ccc(OC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C25H31N3O5/c1-25(2,3)19-11-15(12-21(23(19)31)33-9-5-6-22(26)30)20(29)14-28-13-16-10-17(32-4)7-8-18(16)24(28)27/h7-8,10-12,27,31H,5-6,9,13-14H2,1-4H3,(H2,26,30)/b27-24-
InChIKeyUCYCVCBRNFYOGR-PNHLSOANSA-N
XLogP3.37
TPSA125.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide?
The IUPAC name of 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide (CID 87284639) is 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide.
What is the SMILES notation for 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide?
The canonical SMILES for 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide is [H]/N=C1/c2ccc(OC)cc2CN1CC(=O)c1cc(OCCCC(N)=O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide?
The InChIKey is UCYCVCBRNFYOGR-PNHLSOANSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-25(2,3)19-11-15(12-21(23(19)31)33-9-5-6-22(26)30)20(29)14-28-13-16-10-17(32-4)7-8-18(16)24(28)27/h7-8,10-12,27,31H,5-6,9,13-14H2,1-4H3,(H2,26,30)/b27-24-.
What are the key properties of 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide?
4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide has a molecular weight of 453.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-tert-butyl-2-hydroxy-5-[2-(3-imino-6-methoxy-1H-isoindol-2-yl)acetyl]phenoxy]butanamide is sourced from PubChem (CID 87284639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).