methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate

C14H22N2O3S — CID 62012890

IUPACmethyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)NCCc1cccs1
InChIInChI=1S/C14H22N2O3S/c1-16(9-3-6-14(18)19-2)11-13(17)15-8-7-12-5-4-10-20-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,15,17)
InChIKeyWOUOBKPPKMBXEJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.29
Rot. Bonds9

About methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate

methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate (PubChem CID 62012890) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate
PubChem CID62012890
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Namemethyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate
SMILESCOC(=O)CCCN(C)CC(=O)NCCc1cccs1
InChIInChI=1S/C14H22N2O3S/c1-16(9-3-6-14(18)19-2)11-13(17)15-8-7-12-5-4-10-20-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,15,17)
InChIKeyWOUOBKPPKMBXEJ-UHFFFAOYSA-N
XLogP1.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[benzyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]acetate
CID 51091360
2-[(3-amino-4-methylpentyl)-methylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 81490839
2-[(4-chlorophenyl)methyl-methylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 8540690
N-[2-(4-methoxyphenyl)ethyl]-2-[methyl(thiophen-2-ylmethyl)amino]acetamide
CID 26512951
2-[ethyl(3-hydroxypropyl)amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 115666347
2-[(4-hydroxyoxan-4-yl)methyl-methylamino]-N-(2-thiophen-2-ylethyl)acetamide
CID 114952955
2-[methyl-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-N-(2-thiophen-2-ylethyl)acetamide
CID 51565254
4-hydroxy-N-(2-thiophen-2-ylethyl)butanamide
CID 13185709
methyl 4-[methyl(2-thiophen-2-ylethyl)amino]-4-oxobutanoate
CID 110733429
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
5-[methyl(2-thiophen-2-ylethyl)amino]pentan-2-one
CID 79486633
2-ethylsulfonyl-N-(2-thiophen-2-ylethyl)acetamide
CID 47207166

Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate?
The IUPAC name of methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate (CID 62012890) is methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate?
The canonical SMILES for methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate is COC(=O)CCCN(C)CC(=O)NCCc1cccs1.
What is the InChIKey of methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate?
The InChIKey is WOUOBKPPKMBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16(9-3-6-14(18)19-2)11-13(17)15-8-7-12-5-4-10-20-12/h4-5,10H,3,6-9,11H2,1-2H3,(H,15,17).
What are the key properties of methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate?
methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate has a molecular weight of 298.41 g/mol, XLogP of 1.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl]amino]butanoate is sourced from PubChem (CID 62012890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).