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

C35H41BrN2O6 — CID 20516122

IUPAC[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCC(O)COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C35H41BrN2O6/c1-3-38(29-15-8-5-9-16-29)20-28-18-27(19-31(36)32(28)37)35(42)44-22-30(39)21-43-34(41)23(2)25-13-10-14-26(17-25)33(40)24-11-6-4-7-12-24/h4,6-7,10-14,17-19,23,29-30,39H,3,5,8-9,15-16,20-22,37H2,1-2H3
InChIKeyYLLBDKCEOBJTJF-UHFFFAOYSA-N
MW665.63 g/mol
LogP6.28
Rot. Bonds13

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

[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (PubChem CID 20516122) has the molecular formula C35H41BrN2O6 and a molecular weight of 665.63 g/mol. Its IUPAC name is [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.

Molecular Properties

Compound Name[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
PubChem CID20516122
Molecular FormulaC35H41BrN2O6
Molecular Weight665.63 g/mol
Exact Mass664.21
IUPAC Name[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
SMILESCCN(Cc1cc(C(=O)OCC(O)COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N)C1CCCCC1
InChIInChI=1S/C35H41BrN2O6/c1-3-38(29-15-8-5-9-16-29)20-28-18-27(19-31(36)32(28)37)35(42)44-22-30(39)21-43-34(41)23(2)25-13-10-14-26(17-25)33(40)24-11-6-4-7-12-24/h4,6-7,10-14,17-19,23,29-30,39H,3,5,8-9,15-16,20-22,37H2,1-2H3
InChIKeyYLLBDKCEOBJTJF-UHFFFAOYSA-N
XLogP6.28
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.63
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533
[2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxy-3-[2-(6-methoxynaphthalen-2-yl)propanoyloxy]propyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 150561418
4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516037
sodium 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 23695093
2-acetyloxyethyl 4-amino-3-bromo-5-[[cyclopentyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516493
2-[2-(3-benzoylphenyl)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
CID 20516417
2-[2-chloroethyl(propyl)amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516177
2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
CID 70529978
(2-acetyloxy-1-phenylethyl) 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;(4-chlorophenyl)-(5-methoxy-2-methylindol-1-yl)methanone
CID 20516078
3-[4-(2-acetyloxyethyl)piperazin-1-yl]propyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 20516489
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-(3-benzoylphenyl)propanoate
CID 169442762
4-acetyloxybutyl 4-amino-3-bromo-5-[[cyclohexyl(propyl)amino]methyl]benzoate;2,6-dichloro-N-phenylaniline
CID 70548216

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The IUPAC name of [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate (CID 20516122) is [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate.
What is the SMILES notation for [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The canonical SMILES for [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is CCN(Cc1cc(C(=O)OCC(O)COC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N)C1CCCCC1.
What is the InChIKey of [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
The InChIKey is YLLBDKCEOBJTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BrN2O6/c1-3-38(29-15-8-5-9-16-29)20-28-18-27(19-31(36)32(28)37)35(42)44-22-30(39)21-43-34(41)23(2)25-13-10-14-26(17-25)33(40)24-11-6-4-7-12-24/h4,6-7,10-14,17-19,23,29-30,39H,3,5,8-9,15-16,20-22,37H2,1-2H3.
What are the key properties of [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate?
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate has a molecular weight of 665.63 g/mol, XLogP of 6.28, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate is sourced from PubChem (CID 20516122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).