2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

C24H31FN2O3 — CID 132664572

IUPAC2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31FN2O3/c1-6-21(24(29)26-16(2)3)27(14-19-10-12-20(25)13-11-19)23(28)15-30-22-9-7-8-17(4)18(22)5/h7-13,16,21H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyLQYCWDFLGRAYEX-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds9

About 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132664572) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132664572
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31FN2O3/c1-6-21(24(29)26-16(2)3)27(14-19-10-12-20(25)13-11-19)23(28)15-30-22-9-7-8-17(4)18(22)5/h7-13,16,21H,6,14-15H2,1-5H3,(H,26,29)
InChIKeyLQYCWDFLGRAYEX-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100690759
2-[[2-(2-tert-butylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132672584
2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132660540
2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257930
(2R)-N-cyclohexyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100548875
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 100734700
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132724822
2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673782
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516282
(2R)-2-[[2-(2-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 100734100
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxyphenoxy)acetyl]amino]butanamide
CID 100708756
2-[[2-(2-fluorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132661248

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132664572) is 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(F)cc1)C(=O)COc1cccc(C)c1C.
What is the InChIKey of 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is LQYCWDFLGRAYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-6-21(24(29)26-16(2)3)27(14-19-10-12-20(25)13-11-19)23(28)15-30-22-9-7-8-17(4)18(22)5/h7-13,16,21H,6,14-15H2,1-5H3,(H,26,29).
What are the key properties of 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 414.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132664572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).