1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid

C13H22N4O4 — CID 107498437

IUPAC1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESCCOC(C)(C)CNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O4/c1-4-21-13(2,3)8-15-12(20)14-5-6-17-7-10(11(18)19)16-9-17/h7,9H,4-6,8H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyCWCRSLLFJILQPP-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.70
Rot. Bonds8

About 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498437) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498437
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESCCOC(C)(C)CNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C13H22N4O4/c1-4-21-13(2,3)8-15-12(20)14-5-6-17-7-10(11(18)19)16-9-17/h7,9H,4-6,8H2,1-3H3,(H,18,19)(H2,14,15,20)
InChIKeyCWCRSLLFJILQPP-UHFFFAOYSA-N
XLogP0.70
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
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-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490
1-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496820
1-[2-(oxan-4-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497651

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid (CID 107498437) is 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid is CCOC(C)(C)CNC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is CWCRSLLFJILQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-21-13(2,3)8-15-12(20)14-5-6-17-7-10(11(18)19)16-9-17/h7,9H,4-6,8H2,1-3H3,(H,18,19)(H2,14,15,20).
What are the key properties of 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.70, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-ethoxy-2-methylpropyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).