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

C22H22FN3O2 — CID 126245670

IUPAC2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H22FN3O2/c1-15-11-18(16(2)26(15)20-5-4-6-21(13-20)28-3)14-24-25-22(27)12-17-7-9-19(23)10-8-17/h4-11,13-14H,12H2,1-3H3,(H,25,27)/b24-14-
InChIKeyNBZBUQXSBSQPRH-OYKKKHCWSA-N
MW379.44 g/mol
LogP3.93
Rot. Bonds6

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

2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (PubChem CID 126245670) has the molecular formula C22H22FN3O2 and a molecular weight of 379.44 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
PubChem CID126245670
Molecular FormulaC22H22FN3O2
Molecular Weight379.44 g/mol
Exact Mass379.17
IUPAC Name2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
SMILESCOc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccc(F)cc3)c2C)c1
InChIInChI=1S/C22H22FN3O2/c1-15-11-18(16(2)26(15)20-5-4-6-21(13-20)28-3)14-24-25-22(27)12-17-7-9-19(23)10-8-17/h4-11,13-14H,12H2,1-3H3,(H,25,27)/b24-14-
InChIKeyNBZBUQXSBSQPRH-OYKKKHCWSA-N
XLogP3.93
TPSA55.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 3-[3-[(E)-[[2-(4-fluorophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126252315
N-[(E)-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126241373
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044
2-(4-fluorophenyl)-N-[(E)-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126253066
N-[(E)-[2,5-dimethyl-1-(5-methyl-2-pyridinyl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126256927
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[(E)-[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-ethylphenyl)acetamide
CID 126366967
N-[(Z)-[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methoxybenzamide
CID 94838001
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235
2-(2,4-dimethylphenyl)-N-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 133143900
N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide (CID 126245670) is 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is COc1cccc(-n2c(C)cc(/C=N\NC(=O)Cc3ccc(F)cc3)c2C)c1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
The InChIKey is NBZBUQXSBSQPRH-OYKKKHCWSA-N. The full InChI is InChI=1S/C22H22FN3O2/c1-15-11-18(16(2)26(15)20-5-4-6-21(13-20)28-3)14-24-25-22(27)12-17-7-9-19(23)10-8-17/h4-11,13-14H,12H2,1-3H3,(H,25,27)/b24-14-.
What are the key properties of 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide?
2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide has a molecular weight of 379.44 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide is sourced from PubChem (CID 126245670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).