2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide

C20H23IN2O3 — CID 135925942

IUPAC2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(I)cc(C)c2O)cc1
InChIInChI=1S/C20H23IN2O3/c1-4-13(2)15-5-7-18(8-6-15)26-12-19(24)23-22-11-16-10-17(21)9-14(3)20(16)25/h5-11,13,25H,4,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeyCDWWDDDUJTYSBY-MYSNOUKZSA-N
MW466.32 g/mol
LogP4.35
Rot. Bonds7

About 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide (PubChem CID 135925942) has the molecular formula C20H23IN2O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
PubChem CID135925942
Molecular FormulaC20H23IN2O3
Molecular Weight466.32 g/mol
Exact Mass466.08
IUPAC Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(I)cc(C)c2O)cc1
InChIInChI=1S/C20H23IN2O3/c1-4-13(2)15-5-7-18(8-6-15)26-12-19(24)23-22-11-16-10-17(21)9-14(3)20(16)25/h5-11,13,25H,4,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeyCDWWDDDUJTYSBY-MYSNOUKZSA-N
XLogP4.35
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-[4-[(2S)-butan-2-yl]phenoxy]acetamide
CID 136695784
N-[(E)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579232
2-(4-butan-2-ylphenoxy)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135644121
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
CID 135905897
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-2-(4-methylphenoxy)acetamide
CID 135479567
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135678450

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide (CID 135925942) is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide is CC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(I)cc(C)c2O)cc1.
What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide?
The InChIKey is CDWWDDDUJTYSBY-MYSNOUKZSA-N. The full InChI is InChI=1S/C20H23IN2O3/c1-4-13(2)15-5-7-18(8-6-15)26-12-19(24)23-22-11-16-10-17(21)9-14(3)20(16)25/h5-11,13,25H,4,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m1/s1.
What are the key properties of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide?
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide has a molecular weight of 466.32 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135925942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).