2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

C26H50N4O3 — CID 129086942

IUPAC2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCC(CC)CN(CCOCCOC(=O)C(N)Cc1cnc[nH]1)CC(CC)CCCC
InChIInChI=1S/C26H50N4O3/c1-5-9-11-22(7-3)19-30(20-23(8-4)12-10-6-2)13-14-32-15-16-33-26(31)25(27)17-24-18-28-21-29-24/h18,21-23,25H,5-17,19-20,27H2,1-4H3,(H,28,29)
InChIKeyZDCGYNUXWWJDAU-UHFFFAOYSA-N
MW466.71 g/mol
LogP4.57
Rot. Bonds21

About 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 129086942) has the molecular formula C26H50N4O3 and a molecular weight of 466.71 g/mol. Its IUPAC name is 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID129086942
Molecular FormulaC26H50N4O3
Molecular Weight466.71 g/mol
Exact Mass466.39
IUPAC Name2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESCCCCC(CC)CN(CCOCCOC(=O)C(N)Cc1cnc[nH]1)CC(CC)CCCC
InChIInChI=1S/C26H50N4O3/c1-5-9-11-22(7-3)19-30(20-23(8-4)12-10-6-2)13-14-32-15-16-33-26(31)25(27)17-24-18-28-21-29-24/h18,21-23,25H,5-17,19-20,27H2,1-4H3,(H,28,29)
InChIKeyZDCGYNUXWWJDAU-UHFFFAOYSA-N
XLogP4.57
TPSA93.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.71
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(diethylamino)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129095330
2-[2-[2-[di(icosyl)amino]-2-oxoethoxy]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 129086951
butyl 2-amino-3-(1H-imidazol-5-yl)propanoate;hydrochloride
CID 90675049
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 104563198
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
2-propan-2-yloxyethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61278463
ethyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 25021753
2-trimethylsilylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57194966
3,3-dimethylbutyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 66224172
(2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-ethylhexyl N-(1-oxopropan-2-yl)carbamate;hydrochloride
CID 173242444
[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl] 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 57179687

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 129086942) is 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is CCCCC(CC)CN(CCOCCOC(=O)C(N)Cc1cnc[nH]1)CC(CC)CCCC.
What is the InChIKey of 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ZDCGYNUXWWJDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N4O3/c1-5-9-11-22(7-3)19-30(20-23(8-4)12-10-6-2)13-14-32-15-16-33-26(31)25(27)17-24-18-28-21-29-24/h18,21-23,25H,5-17,19-20,27H2,1-4H3,(H,28,29).
What are the key properties of 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 466.71 g/mol, XLogP of 4.57, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(2-ethylhexyl)amino]ethoxy]ethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 129086942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).