ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate

C13H28N2O2S — CID 54890480

IUPACethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NCCN(CC)CC
InChIInChI=1S/C13H28N2O2S/c1-5-15(6-2)10-9-14-12(8-11-18-4)13(16)17-7-3/h12,14H,5-11H2,1-4H3
InChIKeyKNYABVQQHFXZMU-UHFFFAOYSA-N
MW276.45 g/mol
LogP1.60
Rot. Bonds11

About ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate

ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate (PubChem CID 54890480) has the molecular formula C13H28N2O2S and a molecular weight of 276.45 g/mol. Its IUPAC name is ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
PubChem CID54890480
Molecular FormulaC13H28N2O2S
Molecular Weight276.45 g/mol
Exact Mass276.19
IUPAC Nameethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate
SMILESCCOC(=O)C(CCSC)NCCN(CC)CC
InChIInChI=1S/C13H28N2O2S/c1-5-15(6-2)10-9-14-12(8-11-18-4)13(16)17-7-3/h12,14H,5-11H2,1-4H3
InChIKeyKNYABVQQHFXZMU-UHFFFAOYSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(diethylamino)ethylamino]pentanoate
CID 54890434
ethyl 2-[(2-chloroacetyl)amino]-4-methylsulfanylbutanoate
CID 12781048
(2S)-2-amino-N-[2-(diethylamino)ethyl]-4-methylsulfanylbutanamide
CID 61148645
ethyl 2-[2-(diethylamino)ethylamino]-3,3-dimethylbutanoate
CID 61325588
ethyl 4-[ethyl(methyl)amino]-2-(propylamino)butanoate
CID 63028998
ethyl 2-(propylamino)pentanoate
CID 21021838
ethyl 4-butylsulfanyl-2-(propylamino)butanoate
CID 63034100
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
ethyl 2-(cyclopropylmethylamino)-5-methylsulfanylpentanoate
CID 103089350
ethyl 2-(ethylamino)-4-propan-2-ylsulfanylbutanoate
CID 63033263
ethyl 4-[methyl(propan-2-yl)amino]-2-(propylamino)butanoate
CID 63029941
4-(diethylamino)-2-(propylamino)butanamide
CID 63028178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate?
The IUPAC name of ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate (CID 54890480) is ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate is CCOC(=O)C(CCSC)NCCN(CC)CC.
What is the InChIKey of ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate?
The InChIKey is KNYABVQQHFXZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2S/c1-5-15(6-2)10-9-14-12(8-11-18-4)13(16)17-7-3/h12,14H,5-11H2,1-4H3.
What are the key properties of ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate?
ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate has a molecular weight of 276.45 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(diethylamino)ethylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 54890480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).