4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

C32H37BrN2O5 — CID 20516037

IUPAC4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCOC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N
InChIInChI=1S/C32H37BrN2O5/c1-4-35(5-2)21-27-19-26(20-28(33)29(27)34)32(38)40-17-10-9-16-39-31(37)22(3)24-14-11-15-25(18-24)30(36)23-12-7-6-8-13-23/h6-8,11-15,18-20,22H,4-5,9-10,16-17,21,34H2,1-3H3
InChIKeyAFKHAXJDKYIVKM-UHFFFAOYSA-N
MW609.56 g/mol
LogP6.39
Rot. Bonds14

About 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate

4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (PubChem CID 20516037) has the molecular formula C32H37BrN2O5 and a molecular weight of 609.56 g/mol. Its IUPAC name is 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.

Molecular Properties

Compound Name4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
PubChem CID20516037
Molecular FormulaC32H37BrN2O5
Molecular Weight609.56 g/mol
Exact Mass608.19
IUPAC Name4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
SMILESCCN(CC)Cc1cc(C(=O)OCCCCOC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N
InChIInChI=1S/C32H37BrN2O5/c1-4-35(5-2)21-27-19-26(20-28(33)29(27)34)32(38)40-17-10-9-16-39-31(37)22(3)24-14-11-15-25(18-24)30(36)23-12-7-6-8-13-23/h6-8,11-15,18-20,22H,4-5,9-10,16-17,21,34H2,1-3H3
InChIKeyAFKHAXJDKYIVKM-UHFFFAOYSA-N
XLogP6.39
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.56
LogP ≤ 56.39
H-Bond Donors ≤ 51
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)propanoyloxy]ethyl 4-amino-3-bromo-5-[(tert-butylamino)methyl]benzoate
CID 20516417
2-[4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoyl]oxyethyl-[2-[2-(3-benzoylphenyl)propanoyloxy]ethyl]-propylazanium
CID 173433533
[3-[2-(3-benzoylphenyl)propanoyloxy]-2-hydroxypropyl] 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516122
6-chlorohexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516477
5-chloropentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516059
2-[2-(3-benzoylphenyl)butanoyloxy]ethyl 4-amino-3-bromo-5-[(propan-2-ylamino)methyl]benzoate
CID 70529978
6-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516065
6-[(2R)-2-(3-benzoylphenyl)propanoyl]oxyhexanoic acid
CID 124835090
aminoazanium;3-hydroxypropyl 2-(3-benzoylphenyl)propanoate
CID 143520637
2-chloroethyl (2S)-2-(3-benzoylphenyl)propanoate
CID 101053199
3-(chloroamino)propyl (2R)-2-(3-benzoylphenyl)propanoate
CID 146615708
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The IUPAC name of 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate (CID 20516037) is 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate.
What is the SMILES notation for 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The canonical SMILES for 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is CCN(CC)Cc1cc(C(=O)OCCCCOC(=O)C(C)c2cccc(C(=O)c3ccccc3)c2)cc(Br)c1N.
What is the InChIKey of 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
The InChIKey is AFKHAXJDKYIVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrN2O5/c1-4-35(5-2)21-27-19-26(20-28(33)29(27)34)32(38)40-17-10-9-16-39-31(37)22(3)24-14-11-15-25(18-24)30(36)23-12-7-6-8-13-23/h6-8,11-15,18-20,22H,4-5,9-10,16-17,21,34H2,1-3H3.
What are the key properties of 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate?
4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate has a molecular weight of 609.56 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-benzoylphenyl)propanoyloxy]butyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate is sourced from PubChem (CID 20516037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).