2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C20H23N3O6 — CID 135643748

IUPAC2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-4-13(2)15-5-7-16(8-6-15)29-12-19(24)22-21-11-14-9-17(23(26)27)20(25)18(10-14)28-3/h5-11,13,25H,4,12H2,1-3H3,(H,22,24)/b21-11-
InChIKeyYKJLQHUHYDEMCY-NHDPSOOVSA-N
MW401.42 g/mol
LogP3.35
Rot. Bonds9

About 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135643748) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135643748
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H23N3O6/c1-4-13(2)15-5-7-16(8-6-15)29-12-19(24)22-21-11-14-9-17(23(26)27)20(25)18(10-14)28-3/h5-11,13,25H,4,12H2,1-3H3,(H,22,24)/b21-11-
InChIKeyYKJLQHUHYDEMCY-NHDPSOOVSA-N
XLogP3.35
TPSA123.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-iodophenoxy)acetamide
CID 135544833
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(3-chloro-4-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 136689773
N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(4-phenylphenoxy)acetamide
CID 135590226
2-(3,5-dimethylphenoxy)-N-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 3899289
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 135876553
N-[(E)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylphenoxy)acetamide
CID 135830626
2-(4-bromo-2-propan-2-ylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135804971
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135642449
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide
CID 98241255
2-(2-tert-butylphenoxy)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135726553
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]acetamide
CID 7368753

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135643748) is 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is CCC(C)c1ccc(OCC(=O)N/N=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is YKJLQHUHYDEMCY-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H23N3O6/c1-4-13(2)15-5-7-16(8-6-15)29-12-19(24)22-21-11-14-9-17(23(26)27)20(25)18(10-14)28-3/h5-11,13,25H,4,12H2,1-3H3,(H,22,24)/b21-11-.
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 401.42 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135643748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).