[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine

C21H27N3O — CID 23468688

IUPAC[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCN(CCOc2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O/c1-17-7-6-8-18(2)20(17)25-16-15-23-11-13-24(14-12-23)21(22)19-9-4-3-5-10-19/h3-10,22H,11-16H2,1-2H3/b22-21+
InChIKeyYTPSUDQQWFVGJT-QURGRASLSA-N
MW337.47 g/mol
LogP3.33
Rot. Bonds5

About [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine

[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine (PubChem CID 23468688) has the molecular formula C21H27N3O and a molecular weight of 337.47 g/mol. Its IUPAC name is [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine.

Molecular Properties

Compound Name[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine
PubChem CID23468688
Molecular FormulaC21H27N3O
Molecular Weight337.47 g/mol
Exact Mass337.22
IUPAC Name[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)N1CCN(CCOc2c(C)cccc2C)CC1
InChIInChI=1S/C21H27N3O/c1-17-7-6-8-18(2)20(17)25-16-15-23-11-13-24(14-12-23)21(22)19-9-4-3-5-10-19/h3-10,22H,11-16H2,1-2H3/b22-21+
InChIKeyYTPSUDQQWFVGJT-QURGRASLSA-N
XLogP3.33
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[2-(2,6-dimethylphenoxy)ethyl]piperazine
CID 11278783
1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-amine;hydrochloride
CID 120965850
(4-butylpiperazin-1-yl)-(4-methylphenyl)methanimine
CID 91316469
[3-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 112612262
1-(2,6-dimethylphenoxy)-3-[4-[2-(2-methoxyphenoxy)ethyl]piperazin-1-yl]propan-2-ol
CID 54598123
1-[1-[2-(2,6-dimethylphenoxy)ethyl]piperidin-4-yl]-N-methylmethanamine
CID 120966169
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
3-[2-(4-benzoylpiperazin-1-yl)ethoxy]-2-methylpyran-4-one
CID 162643961
(3,4-dimethylpiperazin-1-yl)-phenylmethanimine
CID 63603767
3-methyl-2-(2-piperidin-1-ylethoxy)benzonitrile
CID 107107531
(4-methylphenyl)-(4-methylpiperazin-1-yl)methanimine
CID 63179139
N-benzyl-4-[2-(2-methylphenoxy)ethyl]piperazine-1-carboxamide
CID 110638269

Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine?
The IUPAC name of [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine (CID 23468688) is [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine.
What is the SMILES notation for [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine?
The canonical SMILES for [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine is [H]/N=C(\c1ccccc1)N1CCN(CCOc2c(C)cccc2C)CC1.
What is the InChIKey of [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine?
The InChIKey is YTPSUDQQWFVGJT-QURGRASLSA-N. The full InChI is InChI=1S/C21H27N3O/c1-17-7-6-8-18(2)20(17)25-16-15-23-11-13-24(14-12-23)21(22)19-9-4-3-5-10-19/h3-10,22H,11-16H2,1-2H3/b22-21+.
What are the key properties of [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine?
[4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine has a molecular weight of 337.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,6-dimethylphenoxy)ethyl]piperazin-1-yl]-phenylmethanimine is sourced from PubChem (CID 23468688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).