2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid

C20H20N4O2 — CID 118421047

IUPAC2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1
InChIInChI=1S/C20H20N4O2/c25-20(26)17-8-9-22-18(13-17)14-21-15-19-23-10-12-24(19)11-4-7-16-5-2-1-3-6-16/h1-10,12-13,21H,11,14-15H2,(H,25,26)/b7-4+
InChIKeyKTXRFMCORGKUII-QPJJXVBHSA-N
MW348.41 g/mol
LogP2.98
Rot. Bonds8

About 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid

2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid (PubChem CID 118421047) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
PubChem CID118421047
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1
InChIInChI=1S/C20H20N4O2/c25-20(26)17-8-9-22-18(13-17)14-21-15-19-23-10-12-24(19)11-4-7-16-5-2-1-3-6-16/h1-10,12-13,21H,11,14-15H2,(H,25,26)/b7-4+
InChIKeyKTXRFMCORGKUII-QPJJXVBHSA-N
XLogP2.98
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid (CID 118421047) is 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CNCc2nccn2C/C=C/c2ccccc2)c1.
What is the InChIKey of 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
The InChIKey is KTXRFMCORGKUII-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H20N4O2/c25-20(26)17-8-9-22-18(13-17)14-21-15-19-23-10-12-24(19)11-4-7-16-5-2-1-3-6-16/h1-10,12-13,21H,11,14-15H2,(H,25,26)/b7-4+.
What are the key properties of 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid?
2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid has a molecular weight of 348.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(E)-3-phenylprop-2-enyl]imidazol-2-yl]methylamino]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 118421047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).