2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

C22H26BrN3O4 — CID 135580640

IUPAC2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2CN2CCCCC2)ccc1O
InChIInChI=1S/C22H26BrN3O4/c1-29-21-11-16(5-7-19(21)27)13-24-25-22(28)15-30-20-8-6-18(23)12-17(20)14-26-9-3-2-4-10-26/h5-8,11-13,27H,2-4,9-10,14-15H2,1H3,(H,25,28)/b24-13+
InChIKeyXNMXFDXWFQENFZ-ZMOGYAJESA-N
MW476.37 g/mol
LogP3.68
Rot. Bonds8

About 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide

2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (PubChem CID 135580640) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
PubChem CID135580640
Molecular FormulaC22H26BrN3O4
Molecular Weight476.37 g/mol
Exact Mass475.11
IUPAC Name2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)COc2ccc(Br)cc2CN2CCCCC2)ccc1O
InChIInChI=1S/C22H26BrN3O4/c1-29-21-11-16(5-7-19(21)27)13-24-25-22(28)15-30-20-8-6-18(23)12-17(20)14-26-9-3-2-4-10-26/h5-8,11-13,27H,2-4,9-10,14-15H2,1H3,(H,25,28)/b24-13+
InChIKeyXNMXFDXWFQENFZ-ZMOGYAJESA-N
XLogP3.68
TPSA83.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.37
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-bromo-2-methylphenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 3422620
2-(4-bromo-2-chlorophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135589008
2-(4-bromophenoxy)-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 1180564
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 19208361
2-(3-bromophenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135533115
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(3-methoxy-4-propan-2-yloxyphenyl)methylideneamino]acetamide
CID 19208380
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 4103485
2-(2,4-dibromophenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135604458
2-(2,6-dibromo-4-methoxyphenoxy)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135717336
2-(4-bromo-2-ethylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19208379
N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethoxy]acetamide
CID 136503640
1-[(4-bromophenyl)methyl]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]piperidine-4-carboxamide
CID 136858153

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide (CID 135580640) is 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)COc2ccc(Br)cc2CN2CCCCC2)ccc1O.
What is the InChIKey of 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
The InChIKey is XNMXFDXWFQENFZ-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-29-21-11-16(5-7-19(21)27)13-24-25-22(28)15-30-20-8-6-18(23)12-17(20)14-26-9-3-2-4-10-26/h5-8,11-13,27H,2-4,9-10,14-15H2,1H3,(H,25,28)/b24-13+.
What are the key properties of 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide?
2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide has a molecular weight of 476.37 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(piperidin-1-ylmethyl)phenoxy]-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135580640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).