1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C13H20N4O4 — CID 107497422

IUPAC1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC1CCCOC1
InChIInChI=1S/C13H20N4O4/c18-12(19)11-7-17(9-16-11)4-3-14-13(20)15-6-10-2-1-5-21-8-10/h7,9-10H,1-6,8H2,(H,18,19)(H2,14,15,20)
InChIKeyMBOQUWONDCWENW-UHFFFAOYSA-N
MW296.33 g/mol
LogP0.31
Rot. Bonds6

About 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497422) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497422
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)NCC1CCCOC1
InChIInChI=1S/C13H20N4O4/c18-12(19)11-7-17(9-16-11)4-3-14-13(20)15-6-10-2-1-5-21-8-10/h7,9-10H,1-6,8H2,(H,18,19)(H2,14,15,20)
InChIKeyMBOQUWONDCWENW-UHFFFAOYSA-N
XLogP0.31
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497422) is 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)NCC1CCCOC1.
What is the InChIKey of 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is MBOQUWONDCWENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c18-12(19)11-7-17(9-16-11)4-3-14-13(20)15-6-10-2-1-5-21-8-10/h7,9-10H,1-6,8H2,(H,18,19)(H2,14,15,20).
What are the key properties of 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 0.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-3-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).