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

C20H23ClN2O4 — CID 136689773

IUPAC2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1
InChIInChI=1S/C20H23ClN2O4/c1-4-13(2)15-5-7-16(8-6-15)27-12-19(24)23-22-11-14-9-17(21)20(25)18(10-14)26-3/h5-11,13,25H,4,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeySTSCQWCHTJDUFY-MYSNOUKZSA-N
MW390.87 g/mol
LogP4.10
Rot. Bonds8

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

2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (PubChem CID 136689773) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
PubChem CID136689773
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
SMILESCC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1
InChIInChI=1S/C20H23ClN2O4/c1-4-13(2)15-5-7-16(8-6-15)27-12-19(24)23-22-11-14-9-17(21)20(25)18(10-14)26-3/h5-11,13,25H,4,12H2,1-3H3,(H,23,24)/b22-11-/t13-/m1/s1
InChIKeySTSCQWCHTJDUFY-MYSNOUKZSA-N
XLogP4.10
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
N-[(E)-(3-bromo-5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579297
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753
N-[(Z)-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315897
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenoxyacetamide
CID 135738473
2-(4-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]acetamide
CID 135643860
N-[(E)-(2-chloro-4,5-dimethoxyphenyl)methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 54784583
2-(4-chlorophenoxy)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 6898643
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
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide (CID 136689773) is 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is CC[C@@H](C)c1ccc(OCC(=O)N/N=C\c2cc(Cl)c(O)c(OC)c2)cc1.
What is the InChIKey of 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is STSCQWCHTJDUFY-MYSNOUKZSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-4-13(2)15-5-7-16(8-6-15)27-12-19(24)23-22-11-14-9-17(21)20(25)18(10-14)26-3/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)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide?
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 390.87 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 136689773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).