2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate

C29H56Br2N2O7 — CID 169021415

IUPAC2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate
SMILESCCN(CC)CCOC(=O)C(C)(CBr)CCOCCOC(C)COCCC(C)(CBr)C(=O)OCCN(CC)CC
InChIInChI=1S/C29H56Br2N2O7/c1-8-32(9-2)14-18-39-26(34)28(6,23-30)12-16-36-20-21-38-25(5)22-37-17-13-29(7,24-31)27(35)40-19-15-33(10-3)11-4/h25H,8-24H2,1-7H3
InChIKeyWHBYURMPXMASPJ-UHFFFAOYSA-N
MW704.58 g/mol
LogP4.78
Rot. Bonds26

About 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate

2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate (PubChem CID 169021415) has the molecular formula C29H56Br2N2O7 and a molecular weight of 704.58 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate
PubChem CID169021415
Molecular FormulaC29H56Br2N2O7
Molecular Weight704.58 g/mol
Exact Mass702.25
IUPAC Name2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate
SMILESCCN(CC)CCOC(=O)C(C)(CBr)CCOCCOC(C)COCCC(C)(CBr)C(=O)OCCN(CC)CC
InChIInChI=1S/C29H56Br2N2O7/c1-8-32(9-2)14-18-39-26(34)28(6,23-30)12-16-36-20-21-38-25(5)22-37-17-13-29(7,24-31)27(35)40-19-15-33(10-3)11-4/h25H,8-24H2,1-7H3
InChIKeyWHBYURMPXMASPJ-UHFFFAOYSA-N
XLogP4.78
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500704.58
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221
2-(diethylamino)ethyl 2-iodo-2-methylpropanoate
CID 162508851
ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
CID 142590813
2-[2-[2-(3-hydroxypropoxy)propoxy]ethoxy]ethyl 2-methylbutanoate
CID 168763268
1-[2-(diethylamino)ethoxy]propan-2-ol
CID 15233137
2-[ethyl(propyl)amino]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 118568248
ethyl 6-(1-ethoxypropan-2-yloxy)-2-methyl-2-(methylamino)hexanoate
CID 103489864
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
2-(diethylamino)ethyl 3-hydroxy-3-methylbutanoate
CID 91507579
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
2-(dibutylamino)ethyl 2-ethyl-2,3-dimethylbutanoate
CID 144974044
4-(1-ethoxypropan-2-yloxy)-2,2-dimethylbutanoic acid
CID 103490852

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate?
The IUPAC name of 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate (CID 169021415) is 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate.
What is the SMILES notation for 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate?
The canonical SMILES for 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate is CCN(CC)CCOC(=O)C(C)(CBr)CCOCCOC(C)COCCC(C)(CBr)C(=O)OCCN(CC)CC.
What is the InChIKey of 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate?
The InChIKey is WHBYURMPXMASPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56Br2N2O7/c1-8-32(9-2)14-18-39-26(34)28(6,23-30)12-16-36-20-21-38-25(5)22-37-17-13-29(7,24-31)27(35)40-19-15-33(10-3)11-4/h25H,8-24H2,1-7H3.
What are the key properties of 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate?
2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate has a molecular weight of 704.58 g/mol, XLogP of 4.78, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-(bromomethyl)-4-[2-[1-[3-(bromomethyl)-4-[2-(diethylamino)ethoxy]-3-methyl-4-oxobutoxy]propan-2-yloxy]ethoxy]-2-methylbutanoate is sourced from PubChem (CID 169021415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).