2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one

C29H31N3O3 — CID 91971372

IUPAC2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O
InChIInChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKeyZSTNBLSPAMZIQD-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.19
Rot. Bonds8

About 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one

2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one (PubChem CID 91971372) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one
PubChem CID91971372
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one
SMILESCOc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O
InChIInChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3
InChIKeyZSTNBLSPAMZIQD-UHFFFAOYSA-N
XLogP4.19
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one (CID 91971372) is 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one is COc1cc(-c2ccc3c(c2)nc(CCc2ccccc2)n3CCN2CCOCC2)cccc1=O.
What is the InChIKey of 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is ZSTNBLSPAMZIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-34-28-21-23(8-5-9-27(28)33)24-11-12-26-25(20-24)30-29(13-10-22-6-3-2-4-7-22)32(26)15-14-31-16-18-35-19-17-31/h2-9,11-12,20-21H,10,13-19H2,1H3.
What are the key properties of 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one?
2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 469.59 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[1-(2-morpholin-4-ylethyl)-2-(2-phenylethyl)benzimidazol-5-yl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 91971372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).