2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide

C21H24ClFN2O4 — CID 133149631

IUPAC2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
SMILESCC(C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C21H24ClFN2O4/c1-15(21(28)24-11-4-12-26)25(13-16-7-9-17(23)10-8-16)20(27)14-29-19-6-3-2-5-18(19)22/h2-3,5-10,15,26H,4,11-14H2,1H3,(H,24,28)
InChIKeyCLQYRJIFJZLZFO-UHFFFAOYSA-N
MW422.88 g/mol
LogP2.77
Rot. Bonds10

About 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide

2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide (PubChem CID 133149631) has the molecular formula C21H24ClFN2O4 and a molecular weight of 422.88 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
PubChem CID133149631
Molecular FormulaC21H24ClFN2O4
Molecular Weight422.88 g/mol
Exact Mass422.14
IUPAC Name2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide
SMILESCC(C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl
InChIInChI=1S/C21H24ClFN2O4/c1-15(21(28)24-11-4-12-26)25(13-16-7-9-17(23)10-8-16)20(27)14-29-19-6-3-2-5-18(19)22/h2-3,5-10,15,26H,4,11-14H2,1H3,(H,24,28)
InChIKeyCLQYRJIFJZLZFO-UHFFFAOYSA-N
XLogP2.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-methoxypropyl)propanamide
CID 133149737
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132658928
(2S)-2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100645001
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800
N-[(2-chlorophenyl)methyl]-2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 133213172
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 133149255
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-(3-hydroxypropyl)-2-phenylacetamide
CID 133238329
2-[benzyl-[2-(2-chlorophenoxy)acetyl]amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 133148738
2-[[2-(2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132614489
2-[(4-fluorophenyl)methyl-(2-phenoxyacetyl)amino]-N-propylpropanamide
CID 132655908
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677690
2-[[2-(2-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132661900

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide?
The IUPAC name of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide (CID 133149631) is 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide.
What is the SMILES notation for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide?
The canonical SMILES for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide is CC(C(=O)NCCCO)N(Cc1ccc(F)cc1)C(=O)COc1ccccc1Cl.
What is the InChIKey of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide?
The InChIKey is CLQYRJIFJZLZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O4/c1-15(21(28)24-11-4-12-26)25(13-16-7-9-17(23)10-8-16)20(27)14-29-19-6-3-2-5-18(19)22/h2-3,5-10,15,26H,4,11-14H2,1H3,(H,24,28).
What are the key properties of 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide?
2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide has a molecular weight of 422.88 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-hydroxypropyl)propanamide is sourced from PubChem (CID 133149631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).