ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate

C10H17N3O3 — CID 69290363

IUPACethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate
SMILES[H]/N=C1\N(C)CC(=O)N1CCCC(=O)OCC
InChIInChI=1S/C10H17N3O3/c1-3-16-9(15)5-4-6-13-8(14)7-12(2)10(13)11/h11H,3-7H2,1-2H3/b11-10+
InChIKeyKDJSOUXBZYAEIP-ZHACJKMWSA-N
MW227.26 g/mol
LogP0.04
Rot. Bonds5

About ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate

ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate (PubChem CID 69290363) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate
PubChem CID69290363
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Nameethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate
SMILES[H]/N=C1\N(C)CC(=O)N1CCCC(=O)OCC
InChIInChI=1S/C10H17N3O3/c1-3-16-9(15)5-4-6-13-8(14)7-12(2)10(13)11/h11H,3-7H2,1-2H3/b11-10+
InChIKeyKDJSOUXBZYAEIP-ZHACJKMWSA-N
XLogP0.04
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate?
The IUPAC name of ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate (CID 69290363) is ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate?
The canonical SMILES for ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate is [H]/N=C1\N(C)CC(=O)N1CCCC(=O)OCC.
What is the InChIKey of ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate?
The InChIKey is KDJSOUXBZYAEIP-ZHACJKMWSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-3-16-9(15)5-4-6-13-8(14)7-12(2)10(13)11/h11H,3-7H2,1-2H3/b11-10+.
What are the key properties of ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate?
ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate has a molecular weight of 227.26 g/mol, XLogP of 0.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-imino-3-methyl-5-oxoimidazolidin-1-yl)butanoate is sourced from PubChem (CID 69290363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).