5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

C22H24ClN3O3 — CID 102556880

IUPAC5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC1COC(c2ccccc2Cl)CN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H24ClN3O3/c1-14-13-29-20(16-6-2-3-7-17(16)23)12-26(14)21(27)8-4-5-15-9-10-18-19(11-15)25-22(28)24-18/h2-3,6-7,9-11,14,20H,4-5,8,12-13H2,1H3,(H2,24,25,28)
InChIKeyQZHXALIUTXTVST-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.82
Rot. Bonds5

About 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 102556880) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID102556880
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC1COC(c2ccccc2Cl)CN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C22H24ClN3O3/c1-14-13-29-20(16-6-2-3-7-17(16)23)12-26(14)21(27)8-4-5-15-9-10-18-19(11-15)25-22(28)24-18/h2-3,6-7,9-11,14,20H,4-5,8,12-13H2,1H3,(H2,24,25,28)
InChIKeyQZHXALIUTXTVST-UHFFFAOYSA-N
XLogP3.82
TPSA78.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one (CID 102556880) is 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is CC1COC(c2ccccc2Cl)CN1C(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is QZHXALIUTXTVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-14-13-29-20(16-6-2-3-7-17(16)23)12-26(14)21(27)8-4-5-15-9-10-18-19(11-15)25-22(28)24-18/h2-3,6-7,9-11,14,20H,4-5,8,12-13H2,1H3,(H2,24,25,28).
What are the key properties of 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 413.91 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(2-chlorophenyl)-5-methylmorpholin-4-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 102556880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).