3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide

C22H24ClN3O3 — CID 86963899

IUPAC3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide
SMILESCC(CCN1CCOCC1)NC(=O)c1cccc(Oc2cccc(Cl)c2C#N)c1
InChIInChI=1S/C22H24ClN3O3/c1-16(8-9-26-10-12-28-13-11-26)25-22(27)17-4-2-5-18(14-17)29-21-7-3-6-20(23)19(21)15-24/h2-7,14,16H,8-13H2,1H3,(H,25,27)
InChIKeyPGJPMQFKTLVMOH-UHFFFAOYSA-N
MW413.91 g/mol
LogP3.84
Rot. Bonds7

About 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide

3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide (PubChem CID 86963899) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide.

Molecular Properties

Compound Name3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide
PubChem CID86963899
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide
SMILESCC(CCN1CCOCC1)NC(=O)c1cccc(Oc2cccc(Cl)c2C#N)c1
InChIInChI=1S/C22H24ClN3O3/c1-16(8-9-26-10-12-28-13-11-26)25-22(27)17-4-2-5-18(14-17)29-21-7-3-6-20(23)19(21)15-24/h2-7,14,16H,8-13H2,1H3,(H,25,27)
InChIKeyPGJPMQFKTLVMOH-UHFFFAOYSA-N
XLogP3.84
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.91
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide?
The IUPAC name of 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide (CID 86963899) is 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide.
What is the SMILES notation for 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide?
The canonical SMILES for 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide is CC(CCN1CCOCC1)NC(=O)c1cccc(Oc2cccc(Cl)c2C#N)c1.
What is the InChIKey of 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide?
The InChIKey is PGJPMQFKTLVMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-16(8-9-26-10-12-28-13-11-26)25-22(27)17-4-2-5-18(14-17)29-21-7-3-6-20(23)19(21)15-24/h2-7,14,16H,8-13H2,1H3,(H,25,27).
What are the key properties of 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide?
3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide has a molecular weight of 413.91 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-cyanophenoxy)-N-(4-morpholin-4-ylbutan-2-yl)benzamide is sourced from PubChem (CID 86963899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).