ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate

C14H24N2O3 — CID 62012371

IUPACethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate
SMILESC#CC(CC)(CC)NC(=O)CN(C)CC(=O)OCC
InChIInChI=1S/C14H24N2O3/c1-6-14(7-2,8-3)15-12(17)10-16(5)11-13(18)19-9-4/h1H,7-11H2,2-5H3,(H,15,17)
InChIKeyLYZMGBWUTKIFAN-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.79
Rot. Bonds8

About ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate

ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate (PubChem CID 62012371) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate
PubChem CID62012371
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate
SMILESC#CC(CC)(CC)NC(=O)CN(C)CC(=O)OCC
InChIInChI=1S/C14H24N2O3/c1-6-14(7-2,8-3)15-12(17)10-16(5)11-13(18)19-9-4/h1H,7-11H2,2-5H3,(H,15,17)
InChIKeyLYZMGBWUTKIFAN-UHFFFAOYSA-N
XLogP0.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-(2-aminoethylamino)-2-oxoethyl]-methylamino]acetate
CID 63381111
ethyl 2-[[2-(butan-2-ylamino)-2-oxoethyl]-methylamino]acetate
CID 55207313
ethyl 2-[methyl-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]amino]acetate
CID 62013363
ethyl 2-[methyl-[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl]amino]acetate
CID 62013338
ethyl 2-[[2-[ethyl(methyl)amino]-2-oxoethyl]-methylamino]acetate
CID 62012976
2-[cyclopropylmethyl-[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]acetic acid
CID 43656806
ethyl 2-[methyl-[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl]amino]acetate
CID 62012374
ethyl 2-[but-2-ynyl(methyl)amino]acetate
CID 62309803
ethyl 2-[(2-hydroxy-2,3-dimethylbutyl)-methylamino]acetate
CID 114448917
[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16564461
ethyl 2-[2-aminoethyl(methyl)amino]acetate;hydrochloride
CID 154726143
ethyl 2-[2-chloroethyl(methyl)amino]acetate
CID 24846020

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate?
The IUPAC name of ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate (CID 62012371) is ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate.
What is the SMILES notation for ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate?
The canonical SMILES for ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate is C#CC(CC)(CC)NC(=O)CN(C)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate?
The InChIKey is LYZMGBWUTKIFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-6-14(7-2,8-3)15-12(17)10-16(5)11-13(18)19-9-4/h1H,7-11H2,2-5H3,(H,15,17).
What are the key properties of ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate?
ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate has a molecular weight of 268.36 g/mol, XLogP of 0.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 62012371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).