ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate

C15H21NO3 — CID 63898313

IUPACethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-4-19-15(18)9-14(17)11-16(3)10-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyJZOGIPIZZUEGDH-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.95
Rot. Bonds7

About ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate

ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate (PubChem CID 63898313) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
PubChem CID63898313
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1ccc(C)cc1
InChIInChI=1S/C15H21NO3/c1-4-19-15(18)9-14(17)11-16(3)10-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3
InChIKeyJZOGIPIZZUEGDH-UHFFFAOYSA-N
XLogP1.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(3-chlorophenyl)methyl-methylamino]-3-oxobutanoate
CID 63898323
methyl 3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 28830279
ethyl 2-[(2-amino-2-oxoethyl)-[(4-methylphenyl)methyl]amino]acetate
CID 47425316
ethyl 2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60690805
ethyl 3-[[4-(aminomethyl)phenyl]methyl-methylamino]propanoate
CID 63380492
ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
CID 63896476
methyl 3-[[2-[methyl-[(4-methylphenyl)methyl]amino]acetyl]amino]propanoate
CID 78818348
ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
CID 63897953
ethyl 2-[[3-(aminomethyl)phenyl]methyl-methylamino]acetate
CID 63380673
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
6-[methyl-[(4-methylphenyl)methyl]amino]hexan-3-one
CID 106801306

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate (CID 63898313) is ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)Cc1ccc(C)cc1.
What is the InChIKey of ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate?
The InChIKey is JZOGIPIZZUEGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-19-15(18)9-14(17)11-16(3)10-13-7-5-12(2)6-8-13/h5-8H,4,9-11H2,1-3H3.
What are the key properties of ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate?
ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate has a molecular weight of 263.34 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-[(4-methylphenyl)methyl]amino]-3-oxobutanoate is sourced from PubChem (CID 63898313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).