1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C11H18N4O3 — CID 107496589

IUPAC1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCN(CC)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2)11(18)12-5-6-14-7-9(10(16)17)13-8-14/h7-8H,3-6H2,1-2H3,(H,12,18)(H,16,17)
InChIKeyVCVFOLTUDBKPQT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds6

About 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496589) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496589
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCN(CC)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2)11(18)12-5-6-14-7-9(10(16)17)13-8-14/h7-8H,3-6H2,1-2H3,(H,12,18)(H,16,17)
InChIKeyVCVFOLTUDBKPQT-UHFFFAOYSA-N
XLogP0.63
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107496589) is 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is CCN(CC)C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is VCVFOLTUDBKPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-15(4-2)11(18)12-5-6-14-7-9(10(16)17)13-8-14/h7-8H,3-6H2,1-2H3,(H,12,18)(H,16,17).
What are the key properties of 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).