2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

C22H23BrN4O3 — CID 19661509

IUPAC2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C22H23BrN4O3/c1-15-22(23)16(2)27(26-15)13-21(28)25-24-12-18-9-10-19(20(11-18)29-3)30-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12+
InChIKeyIOFYNOXFPXWUOZ-WYMPLXKRSA-N
MW471.36 g/mol
LogP4.00
Rot. Bonds8

About 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide

2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (PubChem CID 19661509) has the molecular formula C22H23BrN4O3 and a molecular weight of 471.36 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
PubChem CID19661509
Molecular FormulaC22H23BrN4O3
Molecular Weight471.36 g/mol
Exact Mass470.10
IUPAC Name2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1
InChIInChI=1S/C22H23BrN4O3/c1-15-22(23)16(2)27(26-15)13-21(28)25-24-12-18-9-10-19(20(11-18)29-3)30-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12+
InChIKeyIOFYNOXFPXWUOZ-WYMPLXKRSA-N
XLogP4.00
TPSA77.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-3,5-dimethylpyrazol-1-yl)-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]acetamide
CID 19659757
[4-[[[2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4319269
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 19659924
N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-(4-methylphenyl)sulfanylacetamide
CID 6876830
2-(4-benzylpiperazin-1-yl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3846849
2-bromo-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4167953
2-(2,6-dimethylanilino)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3726528
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
2-[(2,6-dichlorophenyl)methylsulfanyl]-N-[(Z)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126130888
N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]-2-naphthalen-1-ylacetamide
CID 3627606
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19207863
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylacetamide
CID 3561561

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide (CID 19661509) is 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is COc1cc(/C=N/NC(=O)Cn2nc(C)c(Br)c2C)ccc1OCc1ccccc1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
The InChIKey is IOFYNOXFPXWUOZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23BrN4O3/c1-15-22(23)16(2)27(26-15)13-21(28)25-24-12-18-9-10-19(20(11-18)29-3)30-14-17-7-5-4-6-8-17/h4-12H,13-14H2,1-3H3,(H,25,28)/b24-12+.
What are the key properties of 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide?
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide has a molecular weight of 471.36 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 19661509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).