2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C23H29FN2O3 — CID 132661240

IUPAC2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C23H29FN2O3/c1-15(2)25-23(28)18(5)26(13-19-7-9-20(24)10-8-19)22(27)14-29-21-11-6-16(3)12-17(21)4/h6-12,15,18H,13-14H2,1-5H3,(H,25,28)
InChIKeyHTHPRIBEEYUJQA-UHFFFAOYSA-N
MW400.49 g/mol
LogP3.76
Rot. Bonds8

About 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide

2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132661240) has the molecular formula C23H29FN2O3 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132661240
Molecular FormulaC23H29FN2O3
Molecular Weight400.49 g/mol
Exact Mass400.22
IUPAC Name2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C23H29FN2O3/c1-15(2)25-23(28)18(5)26(13-19-7-9-20(24)10-8-19)22(27)14-29-21-11-6-16(3)12-17(21)4/h6-12,15,18H,13-14H2,1-5H3,(H,25,28)
InChIKeyHTHPRIBEEYUJQA-UHFFFAOYSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100575260
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707902
N-butan-2-yl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132707005
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100573288
(2S)-2-[(4-fluorophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100690597
(2R)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100690759
2-[(3-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194783
2-[benzyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 132657520
2-[benzyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 132704763
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
CID 132661239
N-butyl-2-[[2-(2,5-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132707929
2-[(4-bromophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132610978

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132661240) is 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is Cc1ccc(OCC(=O)N(Cc2ccc(F)cc2)C(C)C(=O)NC(C)C)c(C)c1.
What is the InChIKey of 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is HTHPRIBEEYUJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O3/c1-15(2)25-23(28)18(5)26(13-19-7-9-20(24)10-8-19)22(27)14-29-21-11-6-16(3)12-17(21)4/h6-12,15,18H,13-14H2,1-5H3,(H,25,28).
What are the key properties of 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 400.49 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132661240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).