(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide

C21H26FN3O2 — CID 9042589

IUPAC(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O2/c1-14-8-7-9-15(2)20(14)24-19(26)12-23-21(27)16(3)25(4)13-17-10-5-6-11-18(17)22/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyXYXHEMYNLIOORK-INIZCTEOSA-N
MW371.46 g/mol
LogP3.02
Rot. Bonds7

About (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide

(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide (PubChem CID 9042589) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
PubChem CID9042589
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccccc1F
InChIInChI=1S/C21H26FN3O2/c1-14-8-7-9-15(2)20(14)24-19(26)12-23-21(27)16(3)25(4)13-17-10-5-6-11-18(17)22/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1
InChIKeyXYXHEMYNLIOORK-INIZCTEOSA-N
XLogP3.02
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 42888919
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-fluorophenyl)methyl-methylamino]propanamide
CID 9041912
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2,4-dimethylphenyl)methyl-methylamino]propanamide
CID 9045922
(2R)-2-[[4-(dimethylamino)phenyl]methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9030159
(2S)-2-[(4-tert-butylphenyl)methyl-methylamino]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 9042651
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-methoxyphenyl)methyl-methylamino]propanamide
CID 9038911
(2R)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(4-ethoxyphenyl)methyl-methylamino]propanamide
CID 9037230
(2R)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517819
(2S)-N-(2-fluorophenyl)-2-[(2-fluorophenyl)methyl-methylamino]propanamide
CID 8517815
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[[3,5-dimethyl-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]propanamide
CID 60524407
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 46823246
3-[(2-fluorophenyl)methyl-methylamino]butan-2-one
CID 62037501

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The IUPAC name of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide (CID 9042589) is (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide is Cc1cccc(C)c1NC(=O)CNC(=O)[C@H](C)N(C)Cc1ccccc1F.
What is the InChIKey of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
The InChIKey is XYXHEMYNLIOORK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-14-8-7-9-15(2)20(14)24-19(26)12-23-21(27)16(3)25(4)13-17-10-5-6-11-18(17)22/h5-11,16H,12-13H2,1-4H3,(H,23,27)(H,24,26)/t16-/m0/s1.
What are the key properties of (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide?
(2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide has a molecular weight of 371.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2-[(2-fluorophenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 9042589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).