2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate

C18H33NO6 — CID 170746275

IUPAC2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate
SMILESCCC(=O)OCCN(CCOC(=O)C(C)C)CCOC(=O)C(C)CC
InChIInChI=1S/C18H33NO6/c1-6-15(5)18(22)25-13-10-19(8-11-23-16(20)7-2)9-12-24-17(21)14(3)4/h14-15H,6-13H2,1-5H3
InChIKeyYCJUJQOIWJVJCA-UHFFFAOYSA-N
MW359.46 g/mol
LogP2.03
Rot. Bonds13

About 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate

2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate (PubChem CID 170746275) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate
PubChem CID170746275
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate
SMILESCCC(=O)OCCN(CCOC(=O)C(C)C)CCOC(=O)C(C)CC
InChIInChI=1S/C18H33NO6/c1-6-15(5)18(22)25-13-10-19(8-11-23-16(20)7-2)9-12-24-17(21)14(3)4/h14-15H,6-13H2,1-5H3
InChIKeyYCJUJQOIWJVJCA-UHFFFAOYSA-N
XLogP2.03
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-(diethylamino)ethyl propanoate;hydrochloride
CID 141390423
2-[ethyl(2-methoxyethyl)amino]ethyl 2-methylpropanoate
CID 89149379
propyl (2R)-2-methylbutanoate
CID 86306230
(2-hydroxy-3-propanoyloxypropyl) 2-methylbutanoate
CID 91017157
2-[bis[2-(3-sulfanylbutanoyloxy)ethyl]amino]ethyl 3-sulfanylbutanoate
CID 137491943
ethane;ethyl 2-methylbutanoate
CID 144747106
methane;2-methoxyethyl 2-methylbutanoate
CID 165084023
9-[decyl(4-hydroxybutyl)amino]nonyl 2-methylbutanoate
CID 176936737
3-(diethylamino)propyl 2-methylpropanoate
CID 58333619
[2,2-bis(bromomethyl)-3-propanoyloxypropyl] 2-methylpropanoate
CID 171629102
2-[2-butanoyloxyethyl-[2-(3-methylbutanoyloxy)ethyl]amino]ethyl 3-methylbutanoate
CID 146564672
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate?
The IUPAC name of 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate (CID 170746275) is 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate is CCC(=O)OCCN(CCOC(=O)C(C)C)CCOC(=O)C(C)CC.
What is the InChIKey of 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate?
The InChIKey is YCJUJQOIWJVJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO6/c1-6-15(5)18(22)25-13-10-19(8-11-23-16(20)7-2)9-12-24-17(21)14(3)4/h14-15H,6-13H2,1-5H3.
What are the key properties of 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate?
2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate has a molecular weight of 359.46 g/mol, XLogP of 2.03, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropanoyloxy)ethyl-(2-propanoyloxyethyl)amino]ethyl 2-methylbutanoate is sourced from PubChem (CID 170746275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).