2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

C10H18N3O3+ — CID 8791989

IUPAC2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CCC#N
InChIInChI=1S/C10H17N3O3/c1-3-13(7-5-6-11)8-9(14)12-10(15)16-4-2/h3-5,7-8H2,1-2H3,(H,12,14,15)/p+1
InChIKeyOSUBBBIZLFKTCH-UHFFFAOYSA-O
MW228.27 g/mol
LogP-0.92
Rot. Bonds6

About 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium

2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (PubChem CID 8791989) has the molecular formula C10H18N3O3+ and a molecular weight of 228.27 g/mol. Its IUPAC name is 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.

Molecular Properties

Compound Name2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
PubChem CID8791989
Molecular FormulaC10H18N3O3+
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Name2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CCC#N
InChIInChI=1S/C10H17N3O3/c1-3-13(7-5-6-11)8-9(14)12-10(15)16-4-2/h3-5,7-8H2,1-2H3,(H,12,14,15)/p+1
InChIKeyOSUBBBIZLFKTCH-UHFFFAOYSA-O
XLogP-0.92
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propyl N-[2-oxo-2-(propylamino)ethyl]carbamate
CID 22084539
tert-butyl N-[2-(2-cyanoethylamino)-2-oxoethyl]carbamate
CID 54348754
Tert-butyl {2-[(2-cyanoethyl)amino]-2-oxoethyl}ethylcarbamate
CID 86696220
butyl N-[2-(butylamino)-2-oxoethyl]-N-ethylcarbamate;molecular hydrogen
CID 143832945
pentyl N-[2-[methyl-[2-(methylamino)ethyl]amino]acetyl]carbamate
CID 166684302
ethyl N-[2-cyano-2-(methylamino)acetyl]carbamate
CID 167274581
ethyl N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]carbamate
CID 167313876
ethyl N-[3-[(2-aminoacetyl)-methylamino]propyl]carbamate
CID 174838387
[2-(Tert-butylamino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-methylazanium
CID 8767198
ethyl N-[2-[2-cyanoethyl(ethyl)amino]acetyl]carbamate
CID 8791990
[(2R)-2-cyanopropyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8792194
ethyl N-[2-[[(2R)-2-cyanopropyl]-ethylamino]acetyl]carbamate
CID 8792195

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The IUPAC name of 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium (CID 8791989) is 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium.
What is the SMILES notation for 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The canonical SMILES for 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is CCOC(=O)NC(=O)C[NH+](CC)CCC#N.
What is the InChIKey of 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
The InChIKey is OSUBBBIZLFKTCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H17N3O3/c1-3-13(7-5-6-11)8-9(14)12-10(15)16-4-2/h3-5,7-8H2,1-2H3,(H,12,14,15)/p+1.
What are the key properties of 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium?
2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium has a molecular weight of 228.27 g/mol, XLogP of -0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium is sourced from PubChem (CID 8791989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).