N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H31FN2O3 — CID 133151676

IUPACN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O3/c1-5-6-11-26-24(29)19(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)
InChIKeyIHRGCXUDRSRENU-UHFFFAOYSA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds10

About N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 133151676) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID133151676
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC NameN-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1
InChIInChI=1S/C24H31FN2O3/c1-5-6-11-26-24(29)19(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)
InChIKeyIHRGCXUDRSRENU-UHFFFAOYSA-N
XLogP4.15
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100565173
(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
(2R)-N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564779
(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564917
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132707100
(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564883
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132763580
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100563738
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132709977
2-[(2-fluorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132986920

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 133151676) is N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1F)C(=O)COc1cc(C)cc(C)c1.
What is the InChIKey of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is IHRGCXUDRSRENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-5-6-11-26-24(29)19(4)27(15-20-9-7-8-10-22(20)25)23(28)16-30-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29).
What are the key properties of N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide has a molecular weight of 414.52 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 133151676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).