2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

C22H27FN2O4 — CID 86980944

IUPAC2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)NCC(O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H27FN2O4/c1-4-29-19-8-6-5-7-17(19)21(27)25-20(14(2)3)22(28)24-13-18(26)15-9-11-16(23)12-10-15/h5-12,14,18,20,26H,4,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyPYVMQGGNFNVZHG-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.83
Rot. Bonds9

About 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide

2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (PubChem CID 86980944) has the molecular formula C22H27FN2O4 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
PubChem CID86980944
Molecular FormulaC22H27FN2O4
Molecular Weight402.47 g/mol
Exact Mass402.20
IUPAC Name2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
SMILESCCOc1ccccc1C(=O)NC(C(=O)NCC(O)c1ccc(F)cc1)C(C)C
InChIInChI=1S/C22H27FN2O4/c1-4-29-19-8-6-5-7-17(19)21(27)25-20(14(2)3)22(28)24-13-18(26)15-9-11-16(23)12-10-15/h5-12,14,18,20,26H,4,13H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyPYVMQGGNFNVZHG-UHFFFAOYSA-N
XLogP2.83
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-N-[(2S)-1-[2-(4-fluorophenyl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 2712700
N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 9295659
2-ethoxy-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 9224516
N-[1-[(4-chlorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 4796988
2-ethoxy-N-[(2S)-3-methyl-1-(2-methylanilino)-1-oxobutan-2-yl]benzamide
CID 2599057
N-[(2S)-1-(4-chloroanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2666159
[2-(cyclopropylamino)-1-(4-fluorophenyl)-2-oxoethyl] 2-[(2-ethoxybenzoyl)amino]-3-methylbutanoate
CID 42930994
methyl 4-[[(2S)-2-[(2-ethoxybenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 8014904
2-ethoxy-N-[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl]benzamide
CID 46654191
N-[(2S)-1-(4-acetylanilino)-3-methyl-1-oxobutan-2-yl]-2-ethoxybenzamide
CID 2634723
N-[1-(2-ethoxyanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 4880570
1-[2-(2-ethoxyphenyl)ethyl]-3-[2-(4-fluorophenyl)-2-hydroxyethyl]urea
CID 110929828

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide (CID 86980944) is 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is CCOc1ccccc1C(=O)NC(C(=O)NCC(O)c1ccc(F)cc1)C(C)C.
What is the InChIKey of 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
The InChIKey is PYVMQGGNFNVZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4/c1-4-29-19-8-6-5-7-17(19)21(27)25-20(14(2)3)22(28)24-13-18(26)15-9-11-16(23)12-10-15/h5-12,14,18,20,26H,4,13H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide?
2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide has a molecular weight of 402.47 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-N-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]-3-methyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 86980944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).