(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

C24H31FN2O3 — CID 100564917

IUPAC(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H31FN2O3/c1-5-6-13-26-24(29)19(4)27(15-20-9-7-8-10-21(20)25)23(28)16-30-22-12-11-17(2)14-18(22)3/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyNEKIIRWOFFHIFP-IBGZPJMESA-N
MW414.52 g/mol
LogP4.15
Rot. Bonds10

About (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide

(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (PubChem CID 100564917) has the molecular formula C24H31FN2O3 and a molecular weight of 414.52 g/mol. Its IUPAC name is (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
PubChem CID100564917
Molecular FormulaC24H31FN2O3
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name(2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C
InChIInChI=1S/C24H31FN2O3/c1-5-6-13-26-24(29)19(4)27(15-20-9-7-8-10-21(20)25)23(28)16-30-22-12-11-17(2)14-18(22)3/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1
InChIKeyNEKIIRWOFFHIFP-IBGZPJMESA-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

N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132707079
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132763580
(2R)-N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100564883
(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
2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-propylpropanamide
CID 132762880
2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657434
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 100563282
(2S)-N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100563262
(2R)-2-[(2-fluorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100719141
(2S)-2-[(2-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100723507
(2S)-N-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 100563738

Frequently Asked Questions

What is the IUPAC name of (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide (CID 100564917) is (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is CCCCNC(=O)[C@H](C)N(Cc1ccccc1F)C(=O)COc1ccc(C)cc1C.
What is the InChIKey of (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
The InChIKey is NEKIIRWOFFHIFP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31FN2O3/c1-5-6-13-26-24(29)19(4)27(15-20-9-7-8-10-21(20)25)23(28)16-30-22-12-11-17(2)14-18(22)3/h7-12,14,19H,5-6,13,15-16H2,1-4H3,(H,26,29)/t19-/m0/s1.
What are the key properties of (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide?
(2S)-N-butyl-2-[[2-(2,4-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 (2S)-N-butyl-2-[[2-(2,4-dimethylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide is sourced from PubChem (CID 100564917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).