methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate

C15H22N2O4 — CID 82349138

IUPACmethyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O4/c1-17(2)12-6-4-11(5-7-12)15(20)13(16-8-9-18)10-14(19)21-3/h4-7,13,16,18H,8-10H2,1-3H3
InChIKeyYNTGBJCCSHRMPS-UHFFFAOYSA-N
MW294.35 g/mol
LogP0.45
Rot. Bonds8

About methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate

methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate (PubChem CID 82349138) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
PubChem CID82349138
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Namemethyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
SMILESCOC(=O)CC(NCCO)C(=O)c1ccc(N(C)C)cc1
InChIInChI=1S/C15H22N2O4/c1-17(2)12-6-4-11(5-7-12)15(20)13(16-8-9-18)10-14(19)21-3/h4-7,13,16,18H,8-10H2,1-3H3
InChIKeyYNTGBJCCSHRMPS-UHFFFAOYSA-N
XLogP0.45
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
CID 82347484
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82348858
methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
4-[4-(dimethylamino)phenyl]-3-(ethylamino)-4-oxobutanoic acid
CID 82322773
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
2-[4-(dimethylamino)phenyl]-N-(2-hydroxyethyl)-2-oxoacetamide
CID 22886924
methyl 2-[[4-(dimethylamino)benzoyl]amino]acetate
CID 27682246
4-(4-butan-2-ylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 82322813
1-[4-(dimethylamino)phenyl]-3-methyl-2-(methylamino)butan-1-one
CID 143056091
methyl 2-[1-[4-(dimethylamino)phenyl]ethylamino]acetate
CID 43756855
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate?
The IUPAC name of methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate (CID 82349138) is methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate.
What is the SMILES notation for methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate?
The canonical SMILES for methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate is COC(=O)CC(NCCO)C(=O)c1ccc(N(C)C)cc1.
What is the InChIKey of methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate?
The InChIKey is YNTGBJCCSHRMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-17(2)12-6-4-11(5-7-12)15(20)13(16-8-9-18)10-14(19)21-3/h4-7,13,16,18H,8-10H2,1-3H3.
What are the key properties of methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate?
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate has a molecular weight of 294.35 g/mol, XLogP of 0.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate is sourced from PubChem (CID 82349138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).