(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C23H29FN4O3 — CID 8791449

IUPAC(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H29FN4O3/c1-5-28(15-22(30)26-21-11-9-20(10-12-21)25-17(3)29)16(2)23(31)27(4)14-18-7-6-8-19(24)13-18/h6-13,16H,5,14-15H2,1-4H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyHVAWQRPNFBPJGU-INIZCTEOSA-N
MW428.51 g/mol
LogP3.09
Rot. Bonds9

About (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8791449) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8791449
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC Name(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C23H29FN4O3/c1-5-28(15-22(30)26-21-11-9-20(10-12-21)25-17(3)29)16(2)23(31)27(4)14-18-7-6-8-19(24)13-18/h6-13,16H,5,14-15H2,1-4H3,(H,25,29)(H,26,30)/t16-/m0/s1
InChIKeyHVAWQRPNFBPJGU-INIZCTEOSA-N
XLogP3.09
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 112796373
[2-(4-acetamidoanilino)-2-oxoethyl]-ethyl-[(2R)-1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]azanium
CID 8791451
2-[ethyl(methyl)amino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 60516816
N-[(3-fluorophenyl)methyl]-2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-N-methylpropanamide
CID 46561832
2-(4-acetamidophenyl)-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 27827477
(2R)-2-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8710042
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]propanamide
CID 8779615
3-[[1-[(3-fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 119911679
2-ethoxy-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 86985470
N-(3-fluorophenyl)-2-[(3-fluorophenyl)methyl-methylamino]acetamide
CID 9223772
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-ethylpropanamide
CID 8791504

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8791449) is (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)[C@@H](C)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is HVAWQRPNFBPJGU-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-5-28(15-22(30)26-21-11-9-20(10-12-21)25-17(3)29)16(2)23(31)27(4)14-18-7-6-8-19(24)13-18/h6-13,16H,5,14-15H2,1-4H3,(H,25,29)(H,26,30)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 428.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-acetamidoanilino)-2-oxoethyl]-ethylamino]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8791449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).