2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine

C26H28N4O3 — CID 46881927

IUPAC2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4ccncc4)cc3[nH]1)CO2
InChIInChI=1S/C26H28N4O3/c1-30(2)10-11-32-24-15-18(17-6-8-27-9-7-17)14-22-25(24)29-26(28-22)20-12-19-13-21(31-3)4-5-23(19)33-16-20/h4-9,13-15,20H,10-12,16H2,1-3H3,(H,28,29)
InChIKeyUKDIJCUOOMWYEL-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.29
Rot. Bonds7

About 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine

2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine (PubChem CID 46881927) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine
PubChem CID46881927
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4ccncc4)cc3[nH]1)CO2
InChIInChI=1S/C26H28N4O3/c1-30(2)10-11-32-24-15-18(17-6-8-27-9-7-17)14-22-25(24)29-26(28-22)20-12-19-13-21(31-3)4-5-23(19)33-16-20/h4-9,13-15,20H,10-12,16H2,1-3H3,(H,28,29)
InChIKeyUKDIJCUOOMWYEL-UHFFFAOYSA-N
XLogP4.29
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine (CID 46881927) is 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine is COc1ccc2c(c1)CC(c1nc3c(OCCN(C)C)cc(-c4ccncc4)cc3[nH]1)CO2.
What is the InChIKey of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine?
The InChIKey is UKDIJCUOOMWYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-30(2)10-11-32-24-15-18(17-6-8-27-9-7-17)14-22-25(24)29-26(28-22)20-12-19-13-21(31-3)4-5-23(19)33-16-20/h4-9,13-15,20H,10-12,16H2,1-3H3,(H,28,29).
What are the key properties of 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine?
2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine has a molecular weight of 444.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-pyridin-4-yl-1H-benzimidazol-4-yl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 46881927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).