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

C37H47BrFN3O4 — CID 20516161

IUPAC2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H47BrFN3O4/c1-4-41(21-23-46-36(44)37(3,39)31-18-16-28(17-19-31)27-12-8-6-9-13-27)20-22-45-35(43)29-24-30(34(40)33(38)25-29)26-42(5-2)32-14-10-7-11-15-32/h6,8-9,12-13,16-19,24-25,32H,4-5,7,10-11,14-15,20-23,26,40H2,1-3H3
InChIKeyFOFSFUSONXSAKV-UHFFFAOYSA-N
MW696.70 g/mol
LogP7.76
Rot. Bonds15

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

2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 20516161) has the molecular formula C37H47BrFN3O4 and a molecular weight of 696.70 g/mol. Its IUPAC name is 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Name2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID20516161
Molecular FormulaC37H47BrFN3O4
Molecular Weight696.70 g/mol
Exact Mass695.27
IUPAC Name2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)c1)CCOC(=O)C(C)(F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C37H47BrFN3O4/c1-4-41(21-23-46-36(44)37(3,39)31-18-16-28(17-19-31)27-12-8-6-9-13-27)20-22-45-35(43)29-24-30(34(40)33(38)25-29)26-42(5-2)32-14-10-7-11-15-32/h6,8-9,12-13,16-19,24-25,32H,4-5,7,10-11,14-15,20-23,26,40H2,1-3H3
InChIKeyFOFSFUSONXSAKV-UHFFFAOYSA-N
XLogP7.76
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.70
LogP ≤ 57.76
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-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 20516161) is 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(CCOC(=O)c1cc(Br)c(N)c(CN(CC)C2CCCCC2)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-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is FOFSFUSONXSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47BrFN3O4/c1-4-41(21-23-46-36(44)37(3,39)31-18-16-28(17-19-31)27-12-8-6-9-13-27)20-22-45-35(43)29-24-30(34(40)33(38)25-29)26-42(5-2)32-14-10-7-11-15-32/h6,8-9,12-13,16-19,24-25,32H,4-5,7,10-11,14-15,20-23,26,40H2,1-3H3.
What are the key properties of 2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
2-[ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 696.70 g/mol, XLogP of 7.76, 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-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 20516161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).