2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

C20H22N4O2 — CID 90407098

IUPAC2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1
InChIInChI=1S/C20H22N4O2/c1-15-4-3-5-16(10-15)12-23(2)8-9-24-13-19(22-14-24)18-11-17(20(25)26)6-7-21-18/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyAAUAYDZBVVCZBG-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.08
Rot. Bonds7

About 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid

2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (PubChem CID 90407098) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
PubChem CID90407098
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1
InChIInChI=1S/C20H22N4O2/c1-15-4-3-5-16(10-15)12-23(2)8-9-24-13-19(22-14-24)18-11-17(20(25)26)6-7-21-18/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26)
InChIKeyAAUAYDZBVVCZBG-UHFFFAOYSA-N
XLogP3.08
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid (CID 90407098) is 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is Cc1cccc(CN(C)CCn2cnc(-c3cc(C(=O)O)ccn3)c2)c1.
What is the InChIKey of 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
The InChIKey is AAUAYDZBVVCZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-15-4-3-5-16(10-15)12-23(2)8-9-24-13-19(22-14-24)18-11-17(20(25)26)6-7-21-18/h3-7,10-11,13-14H,8-9,12H2,1-2H3,(H,25,26).
What are the key properties of 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid?
2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid has a molecular weight of 350.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[methyl-[(3-methylphenyl)methyl]amino]ethyl]imidazol-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 90407098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).