2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane

C30H35BrN2O5 — CID 70550697

IUPAC2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H21BrN2O4.C13H10O.CH4/c1-11(20)22-6-7-23-16(21)12-8-13(15(18)14(17)9-12)10-19-4-2-3-5-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4
InChIKeyLYIQAHVGXYBXMA-UHFFFAOYSA-N
MW583.52 g/mol
LogP5.90
Rot. Bonds8

About 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane

2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane (PubChem CID 70550697) has the molecular formula C30H35BrN2O5 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane.

Molecular Properties

Compound Name2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
PubChem CID70550697
Molecular FormulaC30H35BrN2O5
Molecular Weight583.52 g/mol
Exact Mass582.17
IUPAC Name2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H21BrN2O4.C13H10O.CH4/c1-11(20)22-6-7-23-16(21)12-8-13(15(18)14(17)9-12)10-19-4-2-3-5-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4
InChIKeyLYIQAHVGXYBXMA-UHFFFAOYSA-N
XLogP5.90
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.52
LogP ≤ 55.90
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

Aba 571
CID 171614
2-Amino-3-bromo-5-carbethoxy-N,N-diethylbenzylamine
CID 171615
3-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypropyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516005
2-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516021
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516053
6-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxyhexyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516065
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(morpholin-4-ylmethyl)benzoate
CID 20516089
2-[Ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516091
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-[(cyclohexylamino)methyl]benzoate
CID 20516116
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(piperidin-1-ylmethyl)benzoate
CID 20516119
5-[2-Fluoro-2-(4-phenylphenyl)propanoyl]oxypentyl 4-amino-3-bromo-5-(diethylaminomethyl)benzoate
CID 20516145
2-[Ethyl-[2-[2-fluoro-2-(4-phenylphenyl)propanoyl]oxyethyl]amino]ethyl 4-amino-3-bromo-5-[[cyclohexyl(ethyl)amino]methyl]benzoate
CID 20516161

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The IUPAC name of 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane (CID 70550697) is 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane.
What is the SMILES notation for 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The canonical SMILES for 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane is C.CC(=O)OCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The InChIKey is LYIQAHVGXYBXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O4.C13H10O.CH4/c1-11(20)22-6-7-23-16(21)12-8-13(15(18)14(17)9-12)10-19-4-2-3-5-19;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h8-9H,2-7,10,18H2,1H3;1-10H;1H4.
What are the key properties of 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane has a molecular weight of 583.52 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane is sourced from PubChem (CID 70550697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).