ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate

C12H19N3O3 — CID 63896476

IUPACethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O3/c1-4-18-12(17)7-10(16)8-14(2)9-11-13-5-6-15(11)3/h5-6H,4,7-9H2,1-3H3
InChIKeyVNKGNBAWCALLJJ-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.37
Rot. Bonds7

About ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate

ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate (PubChem CID 63896476) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
PubChem CID63896476
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN(C)Cc1nccn1C
InChIInChI=1S/C12H19N3O3/c1-4-18-12(17)7-10(16)8-14(2)9-11-13-5-6-15(11)3/h5-6H,4,7-9H2,1-3H3
InChIKeyVNKGNBAWCALLJJ-UHFFFAOYSA-N
XLogP0.37
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854
ethyl (E)-4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]but-2-enoate
CID 80549034
ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
CID 114531178
ethyl 2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 63024944
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
CID 55024545
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 60681661
N'-hydroxy-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethanimidamide
CID 76982036
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
N-(3-amino-2-methylphenyl)-2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]acetamide
CID 63015483
2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-1-(1H-pyrrol-2-yl)ethanone
CID 60681614
2-(ethylamino)-2-methyl-3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanamide
CID 63024945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate?
The IUPAC name of ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate (CID 63896476) is ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate is CCOC(=O)CC(=O)CN(C)Cc1nccn1C.
What is the InChIKey of ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate?
The InChIKey is VNKGNBAWCALLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-18-12(17)7-10(16)8-14(2)9-11-13-5-6-15(11)3/h5-6H,4,7-9H2,1-3H3.
What are the key properties of ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate?
ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate has a molecular weight of 253.30 g/mol, XLogP of 0.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate is sourced from PubChem (CID 63896476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).