2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

C22H27FN4O2 — CID 124553498

IUPAC2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/NC(=O)COc1cccc(N(C)C)c1
InChIInChI=1S/C22H27FN4O2/c1-16-11-21(27-9-4-5-10-27)20(23)12-17(16)14-24-25-22(28)15-29-19-8-6-7-18(13-19)26(2)3/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,25,28)/b24-14+
InChIKeyNNBOYNKUJVAURO-ZVHZXABRSA-N
MW398.48 g/mol
LogP3.33
Rot. Bonds7

About 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide

2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide (PubChem CID 124553498) has the molecular formula C22H27FN4O2 and a molecular weight of 398.48 g/mol. Its IUPAC name is 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
PubChem CID124553498
Molecular FormulaC22H27FN4O2
Molecular Weight398.48 g/mol
Exact Mass398.21
IUPAC Name2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
SMILESCc1cc(N2CCCC2)c(F)cc1/C=N/NC(=O)COc1cccc(N(C)C)c1
InChIInChI=1S/C22H27FN4O2/c1-16-11-21(27-9-4-5-10-27)20(23)12-17(16)14-24-25-22(28)15-29-19-8-6-7-18(13-19)26(2)3/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,25,28)/b24-14+
InChIKeyNNBOYNKUJVAURO-ZVHZXABRSA-N
XLogP3.33
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)phenoxy]-N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide
CID 4234237
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-(3-methoxyphenyl)acetamide
CID 3525376
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6154296
2-[3-(dimethylamino)phenoxy]-N-[(E)-(7-fluoro-2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylideneamino]acetamide
CID 50863316
N-[(E)-(1-cyclopentylpyrrol-3-yl)methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide
CID 50854108
3-[2-[(E)-[[2-[3-(dimethylamino)phenoxy]acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126106901
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 4620646
2-[3-(dimethylamino)phenoxy]-N-[(E)-(1-propan-2-ylpyrrol-3-yl)methylideneamino]acetamide
CID 50854027
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-2-methoxy-4-methylbenzamide
CID 5034585
N-[(Z)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 6293096
N-[(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]aniline
CID 3899831
2-[3-(dimethylamino)phenoxy]-N-[(E)-(4-hydroxy-3-nitrophenyl)methylideneamino]acetamide
CID 137080274

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide (CID 124553498) is 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide is Cc1cc(N2CCCC2)c(F)cc1/C=N/NC(=O)COc1cccc(N(C)C)c1.
What is the InChIKey of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
The InChIKey is NNBOYNKUJVAURO-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27FN4O2/c1-16-11-21(27-9-4-5-10-27)20(23)12-17(16)14-24-25-22(28)15-29-19-8-6-7-18(13-19)26(2)3/h6-8,11-14H,4-5,9-10,15H2,1-3H3,(H,25,28)/b24-14+.
What are the key properties of 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide?
2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide has a molecular weight of 398.48 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)phenoxy]-N-[(E)-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)methylideneamino]acetamide is sourced from PubChem (CID 124553498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).