N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide

C21H20ClN3O3 — CID 126015338

IUPACN-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N/N=C/c1cccn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-15-9-10-16(12-18(15)22)25-11-5-6-17(25)13-23-24-21(26)14-28-20-8-4-3-7-19(20)27-2/h3-13H,14H2,1-2H3,(H,24,26)/b23-13+
InChIKeyDTIWXPUIIRJMLM-YDZHTSKRSA-N
MW397.86 g/mol
LogP3.98
Rot. Bonds7

About N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide

N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide (PubChem CID 126015338) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
PubChem CID126015338
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
SMILESCOc1ccccc1OCC(=O)N/N=C/c1cccn1-c1ccc(C)c(Cl)c1
InChIInChI=1S/C21H20ClN3O3/c1-15-9-10-16(12-18(15)22)25-11-5-6-17(25)13-23-24-21(26)14-28-20-8-4-3-7-19(20)27-2/h3-13H,14H2,1-2H3,(H,24,26)/b23-13+
InChIKeyDTIWXPUIIRJMLM-YDZHTSKRSA-N
XLogP3.98
TPSA64.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508
N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 92850815
2-chloro-N-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]pyridine-3-carboxamide
CID 3969899
2-naphthalen-1-yloxy-N-[(1-phenylpyrrol-2-yl)methylideneamino]acetamide
CID 3763934
2-(3,4-dimethylphenoxy)-N-[[1-(4-nitrophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 3974279
N-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 5124745
N-[(E)-[1-(3-methylphenyl)pyrrol-2-yl]methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126020817
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 5414113
2-(2-methoxyphenoxy)-N-[(E)-(2-methyl-4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 126109238
N-[(Z)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 126017896
2-[2-chloro-4-[[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetamide
CID 5133040
2-(2-methoxyphenoxy)-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]acetamide
CID 7965556

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide?
The IUPAC name of N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide (CID 126015338) is N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide.
What is the SMILES notation for N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide?
The canonical SMILES for N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide is COc1ccccc1OCC(=O)N/N=C/c1cccn1-c1ccc(C)c(Cl)c1.
What is the InChIKey of N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide?
The InChIKey is DTIWXPUIIRJMLM-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-15-9-10-16(12-18(15)22)25-11-5-6-17(25)13-23-24-21(26)14-28-20-8-4-3-7-19(20)27-2/h3-13H,14H2,1-2H3,(H,24,26)/b23-13+.
What are the key properties of N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide?
N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide has a molecular weight of 397.86 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylideneamino]-2-(2-methoxyphenoxy)acetamide is sourced from PubChem (CID 126015338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).