ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

C13H18N4O6 — CID 101216750

IUPACethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCC
InChIInChI=1S/C13H18N4O6/c1-3-22-8(18)5-14-12(20)10-11(17-7-16-10)13(21)15-6-9(19)23-4-2/h7H,3-6H2,1-2H3,(H,14,20)(H,15,21)(H,16,17)
InChIKeyPDVDUWZZQMNEPK-UHFFFAOYSA-N
MW326.31 g/mol
LogP-1.00
Rot. Bonds8

About ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate

ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (PubChem CID 101216750) has the molecular formula C13H18N4O6 and a molecular weight of 326.31 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
PubChem CID101216750
Molecular FormulaC13H18N4O6
Molecular Weight326.31 g/mol
Exact Mass326.12
IUPAC Nameethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCC
InChIInChI=1S/C13H18N4O6/c1-3-22-8(18)5-14-12(20)10-11(17-7-16-10)13(21)15-6-9(19)23-4-2/h7H,3-6H2,1-2H3,(H,14,20)(H,15,21)(H,16,17)
InChIKeyPDVDUWZZQMNEPK-UHFFFAOYSA-N
XLogP-1.00
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate (CID 101216750) is ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc[nH]c1C(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
The InChIKey is PDVDUWZZQMNEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O6/c1-3-22-8(18)5-14-12(20)10-11(17-7-16-10)13(21)15-6-9(19)23-4-2/h7H,3-6H2,1-2H3,(H,14,20)(H,15,21)(H,16,17).
What are the key properties of ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate?
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate has a molecular weight of 326.31 g/mol, XLogP of -1.00, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)carbamoyl]-1H-imidazole-5-carbonyl]amino]acetate is sourced from PubChem (CID 101216750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).