4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid

C18H21N5O2 — CID 21084464

IUPAC4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
SMILESCC(c1ncc[nH]1)N(Cc1ccc(C(=O)O)cc1)C(C)c1ncc[nH]1
InChIInChI=1S/C18H21N5O2/c1-12(16-19-7-8-20-16)23(13(2)17-21-9-10-22-17)11-14-3-5-15(6-4-14)18(24)25/h3-10,12-13H,11H2,1-2H3,(H,19,20)(H,21,22)(H,24,25)
InChIKeyLEHIZUSRRBRAOW-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.16
Rot. Bonds7

About 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid

4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid (PubChem CID 21084464) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
PubChem CID21084464
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid
SMILESCC(c1ncc[nH]1)N(Cc1ccc(C(=O)O)cc1)C(C)c1ncc[nH]1
InChIInChI=1S/C18H21N5O2/c1-12(16-19-7-8-20-16)23(13(2)17-21-9-10-22-17)11-14-3-5-15(6-4-14)18(24)25/h3-10,12-13H,11H2,1-2H3,(H,19,20)(H,21,22)(H,24,25)
InChIKeyLEHIZUSRRBRAOW-UHFFFAOYSA-N
XLogP3.16
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid (CID 21084464) is 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid is CC(c1ncc[nH]1)N(Cc1ccc(C(=O)O)cc1)C(C)c1ncc[nH]1.
What is the InChIKey of 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid?
The InChIKey is LEHIZUSRRBRAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-12(16-19-7-8-20-16)23(13(2)17-21-9-10-22-17)11-14-3-5-15(6-4-14)18(24)25/h3-10,12-13H,11H2,1-2H3,(H,19,20)(H,21,22)(H,24,25).
What are the key properties of 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid?
4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid has a molecular weight of 339.40 g/mol, XLogP of 3.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[bis[1-(1H-imidazol-2-yl)ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 21084464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).