1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C11H14N6O3 — CID 107497755

IUPAC1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCc1cnc[nH]1
InChIInChI=1S/C11H14N6O3/c18-10(19)9-5-17(7-16-9)2-1-13-11(20)14-4-8-3-12-6-15-8/h3,5-7H,1-2,4H2,(H,12,15)(H,18,19)(H2,13,14,20)
InChIKeyNOUIPGRYPXHJIX-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.20
Rot. Bonds6

About 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497755) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497755
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCc1cnc[nH]1
InChIInChI=1S/C11H14N6O3/c18-10(19)9-5-17(7-16-9)2-1-13-11(20)14-4-8-3-12-6-15-8/h3,5-7H,1-2,4H2,(H,12,15)(H,18,19)(H2,13,14,20)
InChIKeyNOUIPGRYPXHJIX-UHFFFAOYSA-N
XLogP-0.20
TPSA124.93 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[2-(1H-imidazol-2-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498272
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-[2-(1H-1,2,4-triazol-5-yl)ethylcarbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107497713
1-[2-(pyrimidin-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496762
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(1H-pyrazole-4-carbonylamino)ethyl]imidazole-4-carboxylic acid
CID 107496974
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
4-(1H-imidazol-5-ylmethylcarbamoylamino)-2-methylbutanoic acid
CID 80540898
1-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497339
1-[2-(1,2,4-triazin-3-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498367
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497755) is 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NCc1cnc[nH]1.
What is the InChIKey of 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is NOUIPGRYPXHJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c18-10(19)9-5-17(7-16-9)2-1-13-11(20)14-4-8-3-12-6-15-8/h3,5-7H,1-2,4H2,(H,12,15)(H,18,19)(H2,13,14,20).
What are the key properties of 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of -0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-imidazol-5-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).