2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

C19H20N4O7 — CID 135876553

IUPAC2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-3-12(2)13-4-6-16(7-5-13)30-11-18(24)21-20-10-14-8-15(22(26)27)9-17(19(14)25)23(28)29/h4-10,12,25H,3,11H2,1-2H3,(H,21,24)/b20-10+/t12-/m0/s1
InChIKeyGYOUVIIFTLIKAT-QDBSGRMGSA-N
MW416.39 g/mol
LogP3.25
Rot. Bonds9

About 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide

2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (PubChem CID 135876553) has the molecular formula C19H20N4O7 and a molecular weight of 416.39 g/mol. Its IUPAC name is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
PubChem CID135876553
Molecular FormulaC19H20N4O7
Molecular Weight416.39 g/mol
Exact Mass416.13
IUPAC Name2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
SMILESCC[C@H](C)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1
InChIInChI=1S/C19H20N4O7/c1-3-12(2)13-4-6-16(7-5-13)30-11-18(24)21-20-10-14-8-15(22(26)27)9-17(19(14)25)23(28)29/h4-10,12,25H,3,11H2,1-2H3,(H,21,24)/b20-10+/t12-/m0/s1
InChIKeyGYOUVIIFTLIKAT-QDBSGRMGSA-N
XLogP3.25
TPSA157.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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)-(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-butan-2-ylphenoxy)acetamide
CID 135579298
2-(4-tert-butylphenoxy)-N-[(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide
CID 3097879
2-(4-butan-2-ylphenoxy)-N-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
CID 135643748
2-[(Z)-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]hydrazinylidene]methyl]-4-chloro-6-nitrophenolate
CID 7357538
N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 135479489
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-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
CID 7355336
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-hydroxy-3,5-diiodophenyl)methylideneamino]acetamide
CID 136695790
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(Z)-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylideneamino]acetamide
CID 98241255
2-[4-[(2R)-butan-2-yl]phenoxy]-N-[(Z)-(2-hydroxy-5-iodo-3-methylphenyl)methylideneamino]acetamide
CID 135925942

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide (CID 135876553) is 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is CC[C@H](C)c1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)cc1.
What is the InChIKey of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
The InChIKey is GYOUVIIFTLIKAT-QDBSGRMGSA-N. The full InChI is InChI=1S/C19H20N4O7/c1-3-12(2)13-4-6-16(7-5-13)30-11-18(24)21-20-10-14-8-15(22(26)27)9-17(19(14)25)23(28)29/h4-10,12,25H,3,11H2,1-2H3,(H,21,24)/b20-10+/t12-/m0/s1.
What are the key properties of 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide?
2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide has a molecular weight of 416.39 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-butan-2-yl]phenoxy]-N-[(E)-(2-hydroxy-3,5-dinitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135876553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).