methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate

C16H24N2O3 — CID 82347484

IUPACmethyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NCCN(C)C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-12-5-7-13(8-6-12)16(20)14(11-15(19)21-4)17-9-10-18(2)3/h5-8,14,17H,9-11H2,1-4H3
InChIKeyPWNFWFUILTUCTI-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.26
Rot. Bonds8

About methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate

methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 82347484) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
PubChem CID82347484
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Namemethyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate
SMILESCOC(=O)CC(NCCN(C)C)C(=O)c1ccc(C)cc1
InChIInChI=1S/C16H24N2O3/c1-12-5-7-13(8-6-12)16(20)14(11-15(19)21-4)17-9-10-18(2)3/h5-8,14,17H,9-11H2,1-4H3
InChIKeyPWNFWFUILTUCTI-UHFFFAOYSA-N
XLogP1.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methylphenyl)-4-oxo-3-(propylamino)butanoate
CID 82347471
methyl 4-[4-(dimethylamino)phenyl]-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82349138
methyl 4-[2-(dimethylamino)ethylamino]-5-oxo-5-phenylpentanoate
CID 82347407
methyl 4-(3,4-dimethylphenyl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82347613
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
2-[2-(dimethylamino)ethylamino]-1-(4-fluorophenyl)propan-1-one
CID 82100482
methyl 3-(methylamino)-4-oxo-4-(4-phenylphenyl)butanoate
CID 82348093
ethyl 4-(4-fluorophenyl)-4-oxo-3-(propylamino)butanoate
CID 82322071
methyl 4-(2,4-dimethylphenyl)-3-(2-methylpropylamino)-4-oxobutanoate
CID 82349748
2-[2-(dimethylamino)ethylamino]-1-(4-propan-2-yloxyphenyl)propan-1-one
CID 82100899
2-[2-(dimethylamino)ethylamino]-1-(4-ethoxyphenyl)propan-1-one
CID 82100821
methyl 4-(2,3-dihydro-1H-inden-5-yl)-3-(2-hydroxyethylamino)-4-oxobutanoate
CID 82348858

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate (CID 82347484) is methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate is COC(=O)CC(NCCN(C)C)C(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is PWNFWFUILTUCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-12-5-7-13(8-6-12)16(20)14(11-15(19)21-4)17-9-10-18(2)3/h5-8,14,17H,9-11H2,1-4H3.
What are the key properties of methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate?
methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 292.38 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(dimethylamino)ethylamino]-4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 82347484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).