2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate

C30H33BrN2O5 — CID 20516417

IUPAC2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
SMILESCC(C(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)(C)C)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C30H33BrN2O5/c1-19(21-11-8-12-22(15-21)27(34)20-9-6-5-7-10-20)28(35)37-13-14-38-29(36)23-16-24(18-33-30(2,3)4)26(32)25(31)17-23/h5-12,15-17,19,33H,13-14,18,32H2,1-4H3
InChIKeyGDQOGGJEYLGQPY-UHFFFAOYSA-N
MW581.51 g/mol
LogP5.65
Rot. Bonds10

About 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate

2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate (PubChem CID 20516417) has the molecular formula C30H33BrN2O5 and a molecular weight of 581.51 g/mol. Its IUPAC name is 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate.

Molecular Properties

Compound Name2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
PubChem CID20516417
Molecular FormulaC30H33BrN2O5
Molecular Weight581.51 g/mol
Exact Mass580.16
IUPAC Name2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
SMILESCC(C(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)(C)C)c1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C30H33BrN2O5/c1-19(21-11-8-12-22(15-21)27(34)20-9-6-5-7-10-20)28(35)37-13-14-38-29(36)23-16-24(18-33-30(2,3)4)26(32)25(31)17-23/h5-12,15-17,19,33H,13-14,18,32H2,1-4H3
InChIKeyGDQOGGJEYLGQPY-UHFFFAOYSA-N
XLogP5.65
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
CID 70529978
4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516037
2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetic acid
CID 124835055
3-hydroxybutyl 2-(3-benzoylphenyl)propanoate
CID 129318298
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516122
2-[2-[2-[2-[2-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyethoxy]acetyl]oxyethoxy]-2-oxoethoxy]ethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 124834995
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
[2-[2-[2-[2-(3-benzoylphenyl)propanoyloxy]acetyl]oxyethoxy]-2-oxoethyl] 2-(4-benzoylphenyl)propanoate
CID 132939559
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate?
The IUPAC name of 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate (CID 20516417) is 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate.
What is the SMILES notation for 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate?
The canonical SMILES for 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate is CC(C(=O)OCCOC(=O)c1cc(Br)c(N)c(CNC(C)(C)C)c1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate?
The InChIKey is GDQOGGJEYLGQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O5/c1-19(21-11-8-12-22(15-21)27(34)20-9-6-5-7-10-20)28(35)37-13-14-38-29(36)23-16-24(18-33-30(2,3)4)26(32)25(31)17-23/h5-12,15-17,19,33H,13-14,18,32H2,1-4H3.
What are the key properties of 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate?
2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate has a molecular weight of 581.51 g/mol, XLogP of 5.65, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate is sourced from PubChem (CID 20516417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).