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

C24H31FN2O3 — CID 100564883

IUPAC(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31FN2O3/c1-5-6-14-26-24(29)19(4)27(15-20-11-7-8-12-21(20)25)23(28)16-30-22-13-9-10-17(2)18(22)3/h7-13,19H,5-6,14-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyMCWNSEOWJVJHQE-LJQANCHMSA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds10

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

(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100564883) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100564883
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C
InChIInChI=1S/C24H31FN2O3/c1-5-6-14-26-24(29)19(4)27(15-20-11-7-8-12-21(20)25)23(28)16-30-22-13-9-10-17(2)18(22)3/h7-13,19H,5-6,14-16H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyMCWNSEOWJVJHQE-LJQANCHMSA-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

2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132762880
(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564917
(2R)-N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100562688
N-butyl-2-[[2-(3,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133151676
(2R)-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100719141
2-[benzyl-[2-(2-fluorophenoxy)acetyl]amino]-N-butylpropanamide
CID 132703567
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132763580
(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
N-butyl-2-[(2-chlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]butanamide
CID 132715452
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100563282
N-[1-(butylamino)-1-oxopropan-2-yl]-N-[(2-fluorophenyl)methyl]butanamide
CID 133257302

Frequently Asked Questions

What is the IUPAC name of (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100564883) is (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccccc1F)C(=O)COc1cccc(C)c1C.
What is the InChIKey of (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is MCWNSEOWJVJHQE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-5-6-14-26-24(29)19(4)27(15-20-11-7-8-12-21(20)25)23(28)16-30-22-13-9-10-17(2)18(22)3/h7-13,19H,5-6,14-16H2,1-4H3,(H,26,29)/t19-/m1/s1.
What are the key properties of (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2R)-N-butyl-2-[[2-(2,3-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 (2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100564883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).