2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate

C22H42BrNO3 — CID 176950423

IUPAC2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CC)C(=O)CBr
InChIInChI=1S/C22H42BrNO3/c1-4-7-9-11-12-14-16-20(15-13-10-8-5-2)22(26)27-18-17-24(6-3)21(25)19-23/h20H,4-19H2,1-3H3
InChIKeyZKRSJJHZQMKVQW-UHFFFAOYSA-N
MW448.49 g/mol
LogP6.11
Rot. Bonds18

About 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate

2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate (PubChem CID 176950423) has the molecular formula C22H42BrNO3 and a molecular weight of 448.49 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
PubChem CID176950423
Molecular FormulaC22H42BrNO3
Molecular Weight448.49 g/mol
Exact Mass447.23
IUPAC Name2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCN(CC)C(=O)CBr
InChIInChI=1S/C22H42BrNO3/c1-4-7-9-11-12-14-16-20(15-13-10-8-5-2)22(26)27-18-17-24(6-3)21(25)19-23/h20H,4-19H2,1-3H3
InChIKeyZKRSJJHZQMKVQW-UHFFFAOYSA-N
XLogP6.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.49
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872446
2-[butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176950417
2-[4-aminopentanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872667
2-[(2-aminoacetyl)-[2-(2-ethyltetradecanoyloxy)ethyl]amino]ethyl 2-ethyltetradecanoate
CID 176872526
2-[2-(diethylamino)propanoyl-[2-(2-hexyldecanoyloxy)ethyl]amino]ethyl 2-hexyldecanoate
CID 176872494
2-[3-[ethyl(propyl)amino]butanoyl-[2-(2-nonylundecanoyloxy)ethyl]amino]ethyl 2-nonylundecanoate
CID 176872776
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate (CID 176950423) is 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCN(CC)C(=O)CBr.
What is the InChIKey of 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate?
The InChIKey is ZKRSJJHZQMKVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42BrNO3/c1-4-7-9-11-12-14-16-20(15-13-10-8-5-2)22(26)27-18-17-24(6-3)21(25)19-23/h20H,4-19H2,1-3H3.
What are the key properties of 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate?
2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate has a molecular weight of 448.49 g/mol, XLogP of 6.11, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)-ethylamino]ethyl 2-hexyldecanoate is sourced from PubChem (CID 176950423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).