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

C32H39BrN2O5 — CID 70548128

IUPAC4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H25BrN2O4.C13H10O.CH4/c1-13(22)24-8-4-5-9-25-18(23)14-10-15(17(20)16(19)11-14)12-21-6-2-3-7-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h10-11H,2-9,12,20H2,1H3;1-10H;1H4
InChIKeyQAJXVNGBNJMMEQ-UHFFFAOYSA-N
MW611.58 g/mol
LogP6.68
Rot. Bonds10

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

4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane (PubChem CID 70548128) has the molecular formula C32H39BrN2O5 and a molecular weight of 611.58 g/mol. Its IUPAC name is 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane.

Molecular Properties

Compound Name4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
PubChem CID70548128
Molecular FormulaC32H39BrN2O5
Molecular Weight611.58 g/mol
Exact Mass610.20
IUPAC Name4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane
SMILESC.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H25BrN2O4.C13H10O.CH4/c1-13(22)24-8-4-5-9-25-18(23)14-10-15(17(20)16(19)11-14)12-21-6-2-3-7-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h10-11H,2-9,12,20H2,1H3;1-10H;1H4
InChIKeyQAJXVNGBNJMMEQ-UHFFFAOYSA-N
XLogP6.68
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.58
LogP ≤ 56.68
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 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The IUPAC name of 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane (CID 70548128) is 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane.
What is the SMILES notation for 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The canonical SMILES for 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane is C.CC(=O)OCCCCOC(=O)c1cc(Br)c(N)c(CN2CCCC2)c1.O=C(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
The InChIKey is QAJXVNGBNJMMEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4.C13H10O.CH4/c1-13(22)24-8-4-5-9-25-18(23)14-10-15(17(20)16(19)11-14)12-21-6-2-3-7-21;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h10-11H,2-9,12,20H2,1H3;1-10H;1H4.
What are the key properties of 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane?
4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane has a molecular weight of 611.58 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutyl 4-amino-3-bromo-5-(pyrrolidin-1-ylmethyl)benzoate;diphenylmethanone;methane is sourced from PubChem (CID 70548128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).