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

C13H22N4O4 — CID 107497349

IUPAC1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCCN(C(=O)NCCn1cnc(C(=O)O)c1)C(C)COC
InChIInChI=1S/C13H22N4O4/c1-4-17(10(2)8-21-3)13(20)14-5-6-16-7-11(12(18)19)15-9-16/h7,9-10H,4-6,8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyZPLNASGGCHYTQC-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.65
Rot. Bonds8

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

1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107497349) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107497349
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESCCN(C(=O)NCCn1cnc(C(=O)O)c1)C(C)COC
InChIInChI=1S/C13H22N4O4/c1-4-17(10(2)8-21-3)13(20)14-5-6-16-7-11(12(18)19)15-9-16/h7,9-10H,4-6,8H2,1-3H3,(H,14,20)(H,18,19)
InChIKeyZPLNASGGCHYTQC-UHFFFAOYSA-N
XLogP0.65
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-1H-imidazole-4-carboxylic acid
CID 541509
1-methyl-1H-imidazole-5-carboxylic acid
CID 2773507
1-Ethylimidazole-4-carboxylic acid
CID 15047453
1,2-Dimethyl-1H-imidazole-5-carboxylic acid
CID 23361873
2-(Aminomethyl)-1H-imidazole-5-carboxylic acid, 2-BOC protected
CID 39345742
1-Propyl-1H-imidazole-5-carboxylic acid
CID 45082087
2-(methoxymethyl)-1-methyl-1H-imidazole-5-carboxylic acid
CID 58592592
1-cyclopropyl-1H-imidazole-5-carboxylic acid
CID 66162091
1-(propan-2-yl)-1H-imidazole-4-carboxylic acid hydrochloride
CID 86276951
5H,6H,7H,8H-imidazo(1,2-a)pyrimidine-3-carboxylic acid
CID 136305482
1-{1-[(tert-butoxy)carbonyl]azetidin-3-yl}-1H-imidazole-4-carboxylic acid
CID 138689876
1-tert-butyl-1H-imidazole-4-carboxylic acid hydrochloride
CID 139022491

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107497349) is 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is CCN(C(=O)NCCn1cnc(C(=O)O)c1)C(C)COC.
What is the InChIKey of 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is ZPLNASGGCHYTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-4-17(10(2)8-21-3)13(20)14-5-6-16-7-11(12(18)19)15-9-16/h7,9-10H,4-6,8H2,1-3H3,(H,14,20)(H,18,19).
What are the key properties of 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[ethyl(1-methoxypropan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).