2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

C23H31N3O3 — CID 135678450

IUPAC2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(CC)CC)cc2O)cc1
InChIInChI=1S/C23H31N3O3/c1-5-17(4)18-9-12-21(13-10-18)29-16-23(28)25-24-15-19-8-11-20(14-22(19)27)26(6-2)7-3/h8-15,17,27H,5-7,16H2,1-4H3,(H,25,28)/b24-15+
InChIKeyIWZCBYNPRFWUJQ-BUVRLJJBSA-N
MW397.52 g/mol
LogP4.28
Rot. Bonds10

About 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide

2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (PubChem CID 135678450) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
PubChem CID135678450
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
SMILESCCC(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(CC)CC)cc2O)cc1
InChIInChI=1S/C23H31N3O3/c1-5-17(4)18-9-12-21(13-10-18)29-16-23(28)25-24-15-19-8-11-20(14-22(19)27)26(6-2)7-3/h8-15,17,27H,5-7,16H2,1-4H3,(H,25,28)/b24-15+
InChIKeyIWZCBYNPRFWUJQ-BUVRLJJBSA-N
XLogP4.28
TPSA74.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-propan-2-ylphenoxy)acetamide
CID 136765232
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4633755
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(4-ethylphenoxy)acetamide
CID 5101110
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-phenoxyacetamide
CID 135472449
2-(4-tert-butylphenoxy)-N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 136766572
N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(2-propan-2-ylphenoxy)acetamide
CID 135685669
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)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(2,4,5-trichlorophenoxy)acetamide
CID 135647094
2-(2-chlorophenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide
CID 135560550
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

Frequently Asked Questions

What is the IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The IUPAC name of 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide (CID 135678450) is 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is CCC(C)c1ccc(OCC(=O)N/N=C/c2ccc(N(CC)CC)cc2O)cc1.
What is the InChIKey of 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
The InChIKey is IWZCBYNPRFWUJQ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-5-17(4)18-9-12-21(13-10-18)29-16-23(28)25-24-15-19-8-11-20(14-22(19)27)26(6-2)7-3/h8-15,17,27H,5-7,16H2,1-4H3,(H,25,28)/b24-15+.
What are the key properties of 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide?
2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide has a molecular weight of 397.52 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butan-2-ylphenoxy)-N-[(E)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]acetamide is sourced from PubChem (CID 135678450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).