2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide

C25H33BrN2O4 — CID 4115730

IUPAC2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(C=NNC(=O)COc2cc(C)c(Br)cc2C(C)C)c(OCCC)c1
InChIInChI=1S/C25H33BrN2O4/c1-6-10-30-20-9-8-19(23(13-20)31-11-7-2)15-27-28-25(29)16-32-24-12-18(5)22(26)14-21(24)17(3)4/h8-9,12-15,17H,6-7,10-11,16H2,1-5H3,(H,28,29)
InChIKeyRYGUXEXEDLNRCT-UHFFFAOYSA-N
MW505.45 g/mol
LogP5.99
Rot. Bonds12

About 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide (PubChem CID 4115730) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
PubChem CID4115730
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
SMILESCCCOc1ccc(C=NNC(=O)COc2cc(C)c(Br)cc2C(C)C)c(OCCC)c1
InChIInChI=1S/C25H33BrN2O4/c1-6-10-30-20-9-8-19(23(13-20)31-11-7-2)15-27-28-25(29)16-32-24-12-18(5)22(26)14-21(24)17(3)4/h8-9,12-15,17H,6-7,10-11,16H2,1-5H3,(H,28,29)
InChIKeyRYGUXEXEDLNRCT-UHFFFAOYSA-N
XLogP5.99
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-butoxyphenyl)acetamide
CID 19201698
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 3509073
[(Z)-(2,4-dipropoxyphenyl)methylideneamino]urea
CID 7681958
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(4-ethoxyphenyl)acetamide
CID 3280740
[4-[[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 4248041
2-(2-methyl-5-propan-2-ylphenoxy)-N-[(2-propoxyphenyl)methylideneamino]acetamide
CID 4149851
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide (CID 4115730) is 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide is CCCOc1ccc(C=NNC(=O)COc2cc(C)c(Br)cc2C(C)C)c(OCCC)c1.
What is the InChIKey of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide?
The InChIKey is RYGUXEXEDLNRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-6-10-30-20-9-8-19(23(13-20)31-11-7-2)15-27-28-25(29)16-32-24-12-18(5)22(26)14-21(24)17(3)4/h8-9,12-15,17H,6-7,10-11,16H2,1-5H3,(H,28,29).
What are the key properties of 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide has a molecular weight of 505.45 g/mol, XLogP of 5.99, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4115730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).