2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile

C23H23N5O2 — CID 166852616

IUPAC2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cnc(CNCCc3ccc4c(c3C)COC4=O)c2)nc(C)c1C#N
InChIInChI=1S/C23H23N5O2/c1-14-8-22(27-16(3)20(14)9-24)28-11-18(26-13-28)10-25-7-6-17-4-5-19-21(15(17)2)12-30-23(19)29/h4-5,8,11,13,25H,6-7,10,12H2,1-3H3
InChIKeyZXXDSEWXWHSRQZ-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.07
Rot. Bonds6

About 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile

2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile (PubChem CID 166852616) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile
PubChem CID166852616
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(-n2cnc(CNCCc3ccc4c(c3C)COC4=O)c2)nc(C)c1C#N
InChIInChI=1S/C23H23N5O2/c1-14-8-22(27-16(3)20(14)9-24)28-11-18(26-13-28)10-25-7-6-17-4-5-19-21(15(17)2)12-30-23(19)29/h4-5,8,11,13,25H,6-7,10,12H2,1-3H3
InChIKeyZXXDSEWXWHSRQZ-UHFFFAOYSA-N
XLogP3.07
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile (CID 166852616) is 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile is Cc1cc(-n2cnc(CNCCc3ccc4c(c3C)COC4=O)c2)nc(C)c1C#N.
What is the InChIKey of 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZXXDSEWXWHSRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-14-8-22(27-16(3)20(14)9-24)28-11-18(26-13-28)10-25-7-6-17-4-5-19-21(15(17)2)12-30-23(19)29/h4-5,8,11,13,25H,6-7,10,12H2,1-3H3.
What are the key properties of 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile?
2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-[4-[[2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethylamino]methyl]imidazol-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 166852616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).