2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

C27H30BrFN2O3 — CID 132733416

IUPAC2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H30BrFN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-19-10-13-21(29)14-11-19)25(32)18-34-24-15-12-20-8-6-7-9-22(20)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33)
InChIKeyWWAGQEISVGSLIG-UHFFFAOYSA-N
MW529.45 g/mol
LogP5.84
Rot. Bonds11

About 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132733416) has the molecular formula C27H30BrFN2O3 and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132733416
Molecular FormulaC27H30BrFN2O3
Molecular Weight529.45 g/mol
Exact Mass528.14
IUPAC Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C27H30BrFN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-19-10-13-21(29)14-11-19)25(32)18-34-24-15-12-20-8-6-7-9-22(20)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33)
InChIKeyWWAGQEISVGSLIG-UHFFFAOYSA-N
XLogP5.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 55.84
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)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100567449
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-chlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737423
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732489
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133231989
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
CID 100732269
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547367
2-[[2-(2-fluorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 132662204
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100626835
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629738

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide (CID 132733416) is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is WWAGQEISVGSLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN2O3/c1-3-5-16-30-27(33)23(4-2)31(17-19-10-13-21(29)14-11-19)25(32)18-34-24-15-12-20-8-6-7-9-22(20)26(24)28/h6-15,23H,3-5,16-18H2,1-2H3,(H,30,33).
What are the key properties of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 529.45 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132733416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).