1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid

C12H16N6O3 — CID 107498272

IUPAC1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCc1ncc[nH]1)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H16N6O3/c19-11(20)9-7-18(8-17-9)6-5-16-12(21)15-2-1-10-13-3-4-14-10/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,19,20)(H2,15,16,21)
InChIKeyAOTANECWPULVQA-UHFFFAOYSA-N
MW292.30 g/mol
LogP-0.15
Rot. Bonds7

About 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498272) has the molecular formula C12H16N6O3 and a molecular weight of 292.30 g/mol. Its IUPAC name is 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498272
Molecular FormulaC12H16N6O3
Molecular Weight292.30 g/mol
Exact Mass292.13
IUPAC Name1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCc1ncc[nH]1)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H16N6O3/c19-11(20)9-7-18(8-17-9)6-5-16-12(21)15-2-1-10-13-3-4-14-10/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,19,20)(H2,15,16,21)
InChIKeyAOTANECWPULVQA-UHFFFAOYSA-N
XLogP-0.15
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 5-0.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107497713
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497755
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496820
1-[2-(1,2,4-triazin-3-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498367
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(oxan-4-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497651

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid (CID 107498272) is 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid is O=C(NCCc1ncc[nH]1)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is AOTANECWPULVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N6O3/c19-11(20)9-7-18(8-17-9)6-5-16-12(21)15-2-1-10-13-3-4-14-10/h3-4,7-8H,1-2,5-6H2,(H,13,14)(H,19,20)(H2,15,16,21).
What are the key properties of 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of -0.15, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).