N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

C15H15Cl2N3O — CID 5346332

IUPACN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)15-7-13(16)4-5-14(15)17/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyXJHXURVYLFHGBK-QGMBQPNBSA-N
MW324.21 g/mol
LogP3.87
Rot. Bonds3

About N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide

N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 5346332) has the molecular formula C15H15Cl2N3O and a molecular weight of 324.21 g/mol. Its IUPAC name is N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID5346332
Molecular FormulaC15H15Cl2N3O
Molecular Weight324.21 g/mol
Exact Mass323.06
IUPAC NameN-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCC(=O)N/N=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)15-7-13(16)4-5-14(15)17/h4-8H,1-3H3,(H,19,21)/b18-8+
InChIKeyXJHXURVYLFHGBK-QGMBQPNBSA-N
XLogP3.87
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[1-(2,5-Dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]ethanol
CID 2317547
N-Cyclohexyl-2-[1-(2,3-dichloro-phenyl)-2,5-dimethyl-1H-pyrrol-3-ylmethylene-hydrazinocarbonyl]-acetamide
CID 6141440
N-(2,5-dichlorophenyl)-2-oxo-2-{(2E)-2-[1-(pyridin-4-yl)ethylidene]hydrazinyl}acetamide
CID 9681739
2-cyano-N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 878172
[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]urea
CID 5346041
N'-{(E)-[1-(3,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346065
N'-{(E)-[1-(3,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346074
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-cyanoacetamide
CID 5346117
N'-{(E)-[1-(2,4-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346189
N'-{(E)-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346293
2-cyano-N'-{(E)-[1-(3,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylidene}acetohydrazide
CID 5346301
2-cyano-N-[(E)-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 5346316

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 5346332) is N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is CC(=O)N/N=C/c1cc(C)n(-c2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is XJHXURVYLFHGBK-QGMBQPNBSA-N. The full InChI is InChI=1S/C15H15Cl2N3O/c1-9-6-12(8-18-19-11(3)21)10(2)20(9)15-7-13(16)4-5-14(15)17/h4-8H,1-3H3,(H,19,21)/b18-8+.
What are the key properties of N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 324.21 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 5346332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).