1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

C10H16N4O3 — CID 107496584

IUPAC1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCCNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H16N4O3/c1-2-3-11-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,2-5H2,1H3,(H,15,16)(H2,11,12,17)
InChIKeyDCOITMQZDMNXPV-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.29
Rot. Bonds6

About 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107496584) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107496584
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCCCNC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C10H16N4O3/c1-2-3-11-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,2-5H2,1H3,(H,15,16)(H2,11,12,17)
InChIKeyDCOITMQZDMNXPV-UHFFFAOYSA-N
XLogP0.29
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

Imidazole-4-carboxylic acid
CID 14080
2-methyl-1H-imidazole-4-carboxylic acid
CID 73824
1-methyl-1H-imidazole-4-carboxylic acid
CID 541509
1-methyl-1H-imidazole-5-carboxylic acid
CID 2773507
1,3-Dimethylimidazolium-4-carboxylate
CID 479951
2-Amino-1H-imidazole-5-carboxylic acid
CID 541782
2-Isopropyl-1H-imidazole-4-carboxylic acid
CID 3011557
2-tert-butyl-1H-imidazole-4-carboxylic acid
CID 3011559
2-Ethyl-1H-imidazole-4-carboxylic acid
CID 578816
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid (CID 107496584) is 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is CCCNC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is DCOITMQZDMNXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-2-3-11-10(17)12-4-5-14-6-8(9(15)16)13-7-14/h6-7H,2-5H2,1H3,(H,15,16)(H2,11,12,17).
What are the key properties of 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 0.29, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).