ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate

C15H18N3O3+ — CID 3477064

IUPACethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15(20)12-6-4-5-7-13(12)16-14(19)10-18-9-8-17(2)11-18/h4-9,11H,3,10H2,1-2H3/p+1
InChIKeyMDBRWCPKJSWFOK-UHFFFAOYSA-O
MW288.33 g/mol
LogP1.13
Rot. Bonds5

About ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate

ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate (PubChem CID 3477064) has the molecular formula C15H18N3O3+ and a molecular weight of 288.33 g/mol. Its IUPAC name is ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
PubChem CID3477064
Molecular FormulaC15H18N3O3+
Molecular Weight288.33 g/mol
Exact Mass288.13
IUPAC Nameethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)Cn1cc[n+](C)c1
InChIInChI=1S/C15H17N3O3/c1-3-21-15(20)12-6-4-5-7-13(12)16-14(19)10-18-9-8-17(2)11-18/h4-9,11H,3,10H2,1-2H3/p+1
InChIKeyMDBRWCPKJSWFOK-UHFFFAOYSA-O
XLogP1.13
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate (CID 3477064) is ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)Cn1cc[n+](C)c1.
What is the InChIKey of ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate?
The InChIKey is MDBRWCPKJSWFOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17N3O3/c1-3-21-15(20)12-6-4-5-7-13(12)16-14(19)10-18-9-8-17(2)11-18/h4-9,11H,3,10H2,1-2H3/p+1.
What are the key properties of ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate has a molecular weight of 288.33 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-methylimidazol-3-ium-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 3477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).