diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate

C17H32N2O6 — CID 58695040

IUPACdiethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N(CCCCCN)CC(=O)OCC
InChIInChI=1S/C17H32N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-13,18H2,1-3H3
InChIKeyGSKHMUFBSQVEKQ-UHFFFAOYSA-N
MW360.45 g/mol
LogP0.87
Rot. Bonds14

About diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate

diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate (PubChem CID 58695040) has the molecular formula C17H32N2O6 and a molecular weight of 360.45 g/mol. Its IUPAC name is diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate.

Molecular Properties

Compound Namediethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
PubChem CID58695040
Molecular FormulaC17H32N2O6
Molecular Weight360.45 g/mol
Exact Mass360.23
IUPAC Namediethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
SMILESCCOC(=O)CC(C(=O)OCC)N(CCCCCN)CC(=O)OCC
InChIInChI=1S/C17H32N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-13,18H2,1-3H3
InChIKeyGSKHMUFBSQVEKQ-UHFFFAOYSA-N
XLogP0.87
TPSA108.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2S)-2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate
CID 71420266
diethyl 2-(4-cyanobutylamino)butanedioate;diethyl 2-[4-cyanobutyl-(2-ethoxy-2-oxoethyl)amino]butanedioate;ethyl 2-bromoacetate
CID 158673007
ethyl 2-[(1-amino-1-oxobutan-2-yl)-propylamino]acetate
CID 62899515
2-[6-aminohexyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3,3-dimethylbutanoic acid;hydrochloride
CID 87081473
4-[bis(2-ethoxy-2-oxoethyl)amino]-5-ethoxy-5-oxopentanoic acid
CID 58703850
ethyl 2-[ethyl(heptyl)amino]acetate
CID 55208036
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
diethyl 2-(3-aminopropyl)butanedioate
CID 90300606
ethane;ethyl 2-(13-aminotridecoxy)acetate
CID 144962312
ethyl 2-[(2-butoxy-2-oxoethyl)-propan-2-ylamino]acetate
CID 62026057
ethyl 3-[5-[3-aminopropyl-[(2S)-2-methylbutanoyl]amino]pentyl-[(2S)-2-methylbutanoyl]amino]propanoate
CID 10598603
ethyl 2-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]pentanoate
CID 83043236

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The IUPAC name of diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate (CID 58695040) is diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate.
What is the SMILES notation for diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The canonical SMILES for diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate is CCOC(=O)CC(C(=O)OCC)N(CCCCCN)CC(=O)OCC.
What is the InChIKey of diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
The InChIKey is GSKHMUFBSQVEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O6/c1-4-23-15(20)12-14(17(22)25-6-3)19(11-9-7-8-10-18)13-16(21)24-5-2/h14H,4-13,18H2,1-3H3.
What are the key properties of diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate?
diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate has a molecular weight of 360.45 g/mol, XLogP of 0.87, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[5-aminopentyl-(2-ethoxy-2-oxoethyl)amino]butanedioate is sourced from PubChem (CID 58695040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).