4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile

C20H19N3O2 — CID 952340

IUPAC4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCOCC2)cc1C
InChIInChI=1S/C20H19N3O2/c1-14-3-4-18(9-15(14)2)25-20-11-17(13-22)16(12-21)10-19(20)23-5-7-24-8-6-23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyYBIKAVYANQLXEK-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.68
Rot. Bonds3

About 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile

4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile (PubChem CID 952340) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
PubChem CID952340
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCOCC2)cc1C
InChIInChI=1S/C20H19N3O2/c1-14-3-4-18(9-15(14)2)25-20-11-17(13-22)16(12-21)10-19(20)23-5-7-24-8-6-23/h3-4,9-11H,5-8H2,1-2H3
InChIKeyYBIKAVYANQLXEK-UHFFFAOYSA-N
XLogP3.68
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-ethoxyphenyl)-
CID 121102
1-methyl-2,3-dihydro-1H-pyrido[3,2,1-kl]phenoxazine-9,10-dicarbonitrile
CID 661203
4-(3-(1,2-Dihydro-6-methoxynaphthalen-4-yl)-n-propyl)-1-(2-methoxyphenyl)piperazine
CID 192638
1-(2-Methoxy-phenyl)-4-[4-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-butyl]-piperazine
CID 10070045
1-(2-Methoxy-phenyl)-4-[3-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-propyl]-piperazine
CID 10092041
1-[4-(7-Methoxy-3,4-dihydro-naphthalen-1-yl)-butyl]-4-(2-methoxy-phenyl)-piperazine
CID 10250792
((4-((2-(4-Cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)malononitrile
CID 104687
1-(2-Methoxyphenyl)-4-[3-(1-naphthyloxy)propyl]piperazine oxalate
CID 2924460
1-(3'-Methoxybiphenyl-2-yl methyl)-4-(2-methoxyphenyl)piperazine
CID 71602739
1-(4'-Methoxybiphenyl-2-ylmethyl)-4-(2-methoxyphenyl)piperazine
CID 71602740
N-[3-(4,5-dicyano-2-morpholin-4-ylphenoxy)phenyl]acetamide
CID 1087089
N-[4-(4,5-dicyano-2-morpholin-4-ylphenoxy)phenyl]acetamide
CID 1087091

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile (CID 952340) is 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile is Cc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCOCC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
The InChIKey is YBIKAVYANQLXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-14-3-4-18(9-15(14)2)25-20-11-17(13-22)16(12-21)10-19(20)23-5-7-24-8-6-23/h3-4,9-11H,5-8H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile?
4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile has a molecular weight of 333.39 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-5-morpholin-4-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 952340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).