2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C33H41BrFN3O4 — CID 20516091

IUPAC2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)CC)c1)CCOC(=O)C(C)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41BrFN3O4/c1-5-37(6-2)23-27-21-26(22-29(34)30(27)36)31(39)41-19-17-38(7-3)18-20-42-32(40)33(4,35)28-15-13-25(14-16-28)24-11-9-8-10-12-24/h8-16,21-22H,5-7,17-20,23,36H2,1-4H3
InChIKeyFYLNGLXUYHCKMB-UHFFFAOYSA-N
MW642.61 g/mol
LogP6.45
Rot. Bonds15

About 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516091) has the molecular formula C33H41BrFN3O4 and a molecular weight of 642.61 g/mol. Its IUPAC name is 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516091
Molecular FormulaC33H41BrFN3O4
Molecular Weight642.61 g/mol
Exact Mass641.23
IUPAC Name2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)CC)c1)CCOC(=O)C(C)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C33H41BrFN3O4/c1-5-37(6-2)23-27-21-26(22-29(34)30(27)36)31(39)41-19-17-38(7-3)18-20-42-32(40)33(4,35)28-15-13-25(14-16-28)24-11-9-8-10-12-24/h8-16,21-22H,5-7,17-20,23,36H2,1-4H3
InChIKeyFYLNGLXUYHCKMB-UHFFFAOYSA-N
XLogP6.45
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.61
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516091) is 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)CC)c1)CCOC(=O)C(C)(F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is FYLNGLXUYHCKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41BrFN3O4/c1-5-37(6-2)23-27-21-26(22-29(34)30(27)36)31(39)41-19-17-38(7-3)18-20-42-32(40)33(4,35)28-15-13-25(14-16-28)24-11-9-8-10-12-24/h8-16,21-22H,5-7,17-20,23,36H2,1-4H3.
What are the key properties of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 642.61 g/mol, XLogP of 6.45, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).