2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide

C21H23FN4O3 — CID 9253601

IUPAC2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CN(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-25(14-20(27)24-17-10-8-16(22)9-11-17)15-21(28)26(13-5-12-23)18-6-3-4-7-19(18)29-2/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27)
InChIKeyLEIWVDPIHGQINT-UHFFFAOYSA-N
MW398.44 g/mol
LogP2.65
Rot. Bonds9

About 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide

2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide (PubChem CID 9253601) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
PubChem CID9253601
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
SMILESCOc1ccccc1N(CCC#N)C(=O)CN(C)CC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H23FN4O3/c1-25(14-20(27)24-17-10-8-16(22)9-11-17)15-21(28)26(13-5-12-23)18-6-3-4-7-19(18)29-2/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27)
InChIKeyLEIWVDPIHGQINT-UHFFFAOYSA-N
XLogP2.65
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-N-phenylacetamide
CID 2608827
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223004
N-(4-fluorophenyl)-2-[methyl-[2-[methyl-[(1R)-1-phenylethyl]amino]-2-oxoethyl]amino]acetamide
CID 9348198
2-(2-methoxy-N-methylanilino)-N-phenylacetamide
CID 47280952
3-(N-[2-[(2-anilino-2-oxoethyl)-methylamino]acetyl]-4-fluoroanilino)propanamide
CID 55639254
N-(2-cyanoethyl)-N-(4-fluorophenyl)-2-[methyl-[(2-methylphenyl)methyl]amino]acetamide
CID 18126857
2-[2-(2-fluorophenoxy)ethyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253551
2-[[2-(3-cyanoanilino)-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253306
2-(1-adamantylsulfanyl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide
CID 8513137
N-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl-methylamino]acetamide
CID 9434497
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354506
2-[[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl]-methylamino]-N-(2,6-dimethylphenyl)acetamide
CID 27243399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide (CID 9253601) is 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide is COc1ccccc1N(CCC#N)C(=O)CN(C)CC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide?
The InChIKey is LEIWVDPIHGQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-25(14-20(27)24-17-10-8-16(22)9-11-17)15-21(28)26(13-5-12-23)18-6-3-4-7-19(18)29-2/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide?
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide has a molecular weight of 398.44 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 9253601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).