4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid

C16H20N4O3 — CID 122016621

IUPAC4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCn1ccnc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N4O3/c1-3-20-9-8-17-14(20)11(2)19-16(23)18-10-12-4-6-13(7-5-12)15(21)22/h4-9,11H,3,10H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyGEVMNSHLIRVEJG-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.16
Rot. Bonds6

About 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid

4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 122016621) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID122016621
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCn1ccnc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H20N4O3/c1-3-20-9-8-17-14(20)11(2)19-16(23)18-10-12-4-6-13(7-5-12)15(21)22/h4-9,11H,3,10H2,1-2H3,(H,21,22)(H2,18,19,23)
InChIKeyGEVMNSHLIRVEJG-UHFFFAOYSA-N
XLogP2.16
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid (CID 122016621) is 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid is CCn1ccnc1C(C)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is GEVMNSHLIRVEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-3-20-9-8-17-14(20)11(2)19-16(23)18-10-12-4-6-13(7-5-12)15(21)22/h4-9,11H,3,10H2,1-2H3,(H,21,22)(H2,18,19,23).
What are the key properties of 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid?
4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 316.36 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1-ethylimidazol-2-yl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122016621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).