1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

C11H18N4O3 — CID 107496620

IUPAC1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)N(C)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H18N4O3/c1-8(2)14(3)11(18)12-4-5-15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,12,18)(H,16,17)
InChIKeyYYVRDXKWMFBJTF-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.63
Rot. Bonds5

About 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid

1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496620) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496620
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCC(C)N(C)C(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C11H18N4O3/c1-8(2)14(3)11(18)12-4-5-15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,12,18)(H,16,17)
InChIKeyYYVRDXKWMFBJTF-UHFFFAOYSA-N
XLogP0.63
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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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Related Compounds

1-[2-[[1-methoxypropan-2-yl(methyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497167
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-[[3-hydroxypropyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497302
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497349
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[cyclopropyl(ethyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496897
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-[[ethyl(prop-2-enyl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497894
1-[2-(2-methoxypropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498454
1-[2-[(6-amino-4-methylhexanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107496620) is 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is CC(C)N(C)C(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is YYVRDXKWMFBJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-8(2)14(3)11(18)12-4-5-15-6-9(10(16)17)13-7-15/h6-8H,4-5H2,1-3H3,(H,12,18)(H,16,17).
What are the key properties of 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).