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

C21H21N3O — CID 952345

IUPAC4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCCCC2)cc1C
InChIInChI=1S/C21H21N3O/c1-15-6-7-19(10-16(15)2)25-21-12-18(14-23)17(13-22)11-20(21)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyYSSZXFRKVLUKKC-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.83
Rot. Bonds3

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

4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile (PubChem CID 952345) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
PubChem CID952345
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
SMILESCc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCCCC2)cc1C
InChIInChI=1S/C21H21N3O/c1-15-6-7-19(10-16(15)2)25-21-12-18(14-23)17(13-22)11-20(21)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3
InChIKeyYSSZXFRKVLUKKC-UHFFFAOYSA-N
XLogP4.83
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[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-(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
4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbonitrile
CID 43811105
10H-phenoxazine-3-carbonitrile
CID 56680014
Propanedinitrile, ((4-((2-(2-cyclohexylphenoxy)ethyl)ethylamino)-2-methylphenyl)methylene)-
CID 104688
1-Benzyl-4-(2-ethoxyphenyl)piperazine
CID 231915

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile (CID 952345) is 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile is Cc1ccc(Oc2cc(C#N)c(C#N)cc2N2CCCCC2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The InChIKey is YSSZXFRKVLUKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-6-7-19(10-16(15)2)25-21-12-18(14-23)17(13-22)11-20(21)24-8-4-3-5-9-24/h6-7,10-12H,3-5,8-9H2,1-2H3.
What are the key properties of 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile has a molecular weight of 331.42 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-5-piperidin-1-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 952345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).