2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid

C14H15N3O3 — CID 104601555

IUPAC2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
SMILESCn1ccnc1CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-17-7-6-15-12(17)9-16-13(18)8-10-4-2-3-5-11(10)14(19)20/h2-7H,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyUHSNLMGINZTDNF-UHFFFAOYSA-N
MW273.29 g/mol
LogP0.98
Rot. Bonds5

About 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid

2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid (PubChem CID 104601555) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
PubChem CID104601555
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
SMILESCn1ccnc1CNC(=O)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-17-7-6-15-12(17)9-16-13(18)8-10-4-2-3-5-11(10)14(19)20/h2-7H,8-9H2,1H3,(H,16,18)(H,19,20)
InChIKeyUHSNLMGINZTDNF-UHFFFAOYSA-N
XLogP0.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-2-oxoethyl]benzoic acid
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2-[2-[methyl-[(1-methylimidazol-2-yl)methyl]amino]ethyl]benzoic acid
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2-hydroxy-3-methyl-N-[(1-methylimidazol-2-yl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid (CID 104601555) is 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid is Cn1ccnc1CNC(=O)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is UHSNLMGINZTDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-17-7-6-15-12(17)9-16-13(18)8-10-4-2-3-5-11(10)14(19)20/h2-7H,8-9H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid?
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).