methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate

C13H18N2O3 — CID 108797566

IUPACmethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-15(2)11-6-4-5-10(9-11)14-12(16)7-8-13(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyHATBDIMTGUJNAJ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.64
Rot. Bonds5

About methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate

methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate (PubChem CID 108797566) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
PubChem CID108797566
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C13H18N2O3/c1-15(2)11-6-4-5-10(9-11)14-12(16)7-8-13(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,14,16)
InChIKeyHATBDIMTGUJNAJ-UHFFFAOYSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate
CID 78910863
methyl 3-[3-(dimethylamino)anilino]propanoate
CID 80504001
N-[3-(dimethylamino)phenyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 108796402
4-(4-chlorophenyl)-N-[3-(dimethylamino)phenyl]-4-oxobutanamide
CID 108796869
methyl 4-[3-(2-methylpropanoylamino)anilino]-4-oxobutanoate
CID 17189183
3-[butyl(methyl)amino]-N-[3-(dimethylamino)phenyl]propanamide
CID 108795391
3-(4-aminophenyl)-N-[3-(dimethylamino)phenyl]propanamide
CID 115375741
N-[3-(dimethylamino)phenyl]-2-(prop-2-ynylamino)acetamide
CID 113297619
[3-(dimethylamino)phenyl]carbamic acid
CID 91129511
methyl 4-[3-(2-methylpropoxy)anilino]-4-oxobutanoate
CID 17079568
methyl 4-(4-anilinoanilino)-4-oxobutanoate
CID 730573
N,N'-bis[3-[acetyl(methyl)amino]phenyl]pentanediamide
CID 46762249

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate?
The IUPAC name of methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate (CID 108797566) is methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate is COC(=O)CCC(=O)Nc1cccc(N(C)C)c1.
What is the InChIKey of methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate?
The InChIKey is HATBDIMTGUJNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-15(2)11-6-4-5-10(9-11)14-12(16)7-8-13(17)18-3/h4-6,9H,7-8H2,1-3H3,(H,14,16).
What are the key properties of methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate?
methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate has a molecular weight of 250.30 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)anilino]-4-oxobutanoate is sourced from PubChem (CID 108797566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).