2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C23H24ClN3O3 — CID 126002531

IUPAC2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-4-29-20-11-9-19(10-12-20)27-16(2)13-18(17(27)3)14-25-26-23(28)15-30-22-8-6-5-7-21(22)24/h5-14H,4,15H2,1-3H3,(H,26,28)/b25-14-
InChIKeyBYNYIYHCUHFMHI-QFEZKATASA-N
MW425.92 g/mol
LogP4.68
Rot. Bonds8

About 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126002531) has the molecular formula C23H24ClN3O3 and a molecular weight of 425.92 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126002531
Molecular FormulaC23H24ClN3O3
Molecular Weight425.92 g/mol
Exact Mass425.15
IUPAC Name2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCCOc1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)cc1
InChIInChI=1S/C23H24ClN3O3/c1-4-29-20-11-9-19(10-12-20)27-16(2)13-18(17(27)3)14-25-26-23(28)15-30-22-8-6-5-7-21(22)24/h5-14H,4,15H2,1-3H3,(H,26,28)/b25-14-
InChIKeyBYNYIYHCUHFMHI-QFEZKATASA-N
XLogP4.68
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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-(2-chlorophenoxy)-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002607
2-(2-chlorophenoxy)-N-[(Z)-[1-[4-[(4-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126006942
ethyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126006393
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126004643
N-[(Z)-[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126002577
4-ethoxy-N-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 17246337
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
methyl 3-[3-[(Z)-[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4-methylbenzoate
CID 126009453
2-chloro-5-(2,5-dimethylpyrrol-1-yl)-N-[[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126193611
N'-[(E)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-phenylethyl)propanediamide
CID 94837316
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
2-(2-chlorophenoxy)-N-[(Z)-(5-methyl-1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 50856410

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126002531) is 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CCOc1ccc(-n2c(C)cc(/C=N\NC(=O)COc3ccccc3Cl)c2C)cc1.
What is the InChIKey of 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is BYNYIYHCUHFMHI-QFEZKATASA-N. The full InChI is InChI=1S/C23H24ClN3O3/c1-4-29-20-11-9-19(10-12-20)27-16(2)13-18(17(27)3)14-25-26-23(28)15-30-22-8-6-5-7-21(22)24/h5-14H,4,15H2,1-3H3,(H,26,28)/b25-14-.
What are the key properties of 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 425.92 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-N-[(Z)-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126002531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).