ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate

C14H26N2O3 — CID 63897372

IUPACethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC1CCN(C)CC1
InChIInChI=1S/C14H26N2O3/c1-4-19-14(18)9-13(17)11-16(3)10-12-5-7-15(2)8-6-12/h12H,4-11H2,1-3H3
InChIKeyPJBZQFMTGSQGNW-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.78
Rot. Bonds7

About ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate

ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate (PubChem CID 63897372) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
PubChem CID63897372
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nameethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)CC1CCN(C)CC1
InChIInChI=1S/C14H26N2O3/c1-4-19-14(18)9-13(17)11-16(3)10-12-5-7-15(2)8-6-12/h12H,4-11H2,1-3H3
InChIKeyPJBZQFMTGSQGNW-UHFFFAOYSA-N
XLogP0.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[methyl(oxolan-2-ylmethyl)amino]-3-oxobutanoate
CID 63897751
ethyl 3-[methyl-(1-methylpiperidin-4-yl)amino]-3-oxopropanoate
CID 110465418
ethyl 3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]-3-oxopropanoate
CID 115138668
ethyl 2-amino-2-methyl-3-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]propanoate
CID 63236833
ethyl (E)-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]but-2-enoate
CID 80549712
(2-ethoxy-2-oxoethyl) 2-(1-methylpiperidin-4-yl)acetate
CID 59843350
N-methyl-1-(1-methylpiperidin-4-yl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 169319670
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
1-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-2-one
CID 63273547
ethyl 4-[2,2-dimethylpropyl(methyl)amino]-3-oxobutanoate
CID 63897953
1-cyclohexyl-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]ethanone
CID 113448833
3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 115192849

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate (CID 63897372) is ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)CC1CCN(C)CC1.
What is the InChIKey of ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate?
The InChIKey is PJBZQFMTGSQGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-4-19-14(18)9-13(17)11-16(3)10-12-5-7-15(2)8-6-12/h12H,4-11H2,1-3H3.
What are the key properties of ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate?
ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate has a molecular weight of 270.37 g/mol, XLogP of 0.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-3-oxobutanoate is sourced from PubChem (CID 63897372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).