2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

C17H25N3O2 — CID 112539610

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1cc(C(C#N)N2CCN(C)CC2CC)ccc1O
InChIInChI=1S/C17H25N3O2/c1-4-14-12-19(3)8-9-20(14)15(11-18)13-6-7-16(21)17(10-13)22-5-2/h6-7,10,14-15,21H,4-5,8-9,12H2,1-3H3
InChIKeyTVQLNKBUEDKVFV-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.38
Rot. Bonds5

About 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile

2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (PubChem CID 112539610) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
PubChem CID112539610
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
SMILESCCOc1cc(C(C#N)N2CCN(C)CC2CC)ccc1O
InChIInChI=1S/C17H25N3O2/c1-4-14-12-19(3)8-9-20(14)15(11-18)13-6-7-16(21)17(10-13)22-5-2/h6-7,10,14-15,21H,4-5,8-9,12H2,1-3H3
InChIKeyTVQLNKBUEDKVFV-UHFFFAOYSA-N
XLogP2.38
TPSA59.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromo-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540218
2-(2-ethyl-4-methylpiperazin-1-yl)-2-[3-methoxy-4-(2-methylpropoxy)phenyl]acetonitrile
CID 112540269
2-(3,4-dichlorophenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539707
2-(3-chloro-4-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540347
2-(3-chloro-4-hydroxyphenyl)-2-(2,4-dimethylpiperazin-1-yl)acetonitrile
CID 112540199
2-(3-bromo-4-hydroxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112540212
2-(4-butoxy-3-ethoxyphenyl)-2-(4-methylpiperazin-1-yl)acetonitrile
CID 112540186
2-(2-ethoxyphenyl)-2-(3-ethyl-4-methylpiperazin-1-yl)acetonitrile
CID 112539891
4-[(R)-amino(cyclopropyl)methyl]-2-ethoxyphenol
CID 171200844
2-(4-ethoxy-3-methoxyphenyl)-2-(3-methyl-4-propylpiperazin-1-yl)acetonitrile
CID 112540026
2-(4-ethoxy-3-methoxyphenyl)-2-piperidin-1-ylacetonitrile
CID 3161849
4-[(S)-amino(cyclopropyl)methyl]-2-ethoxyphenol;hydrochloride
CID 171220383

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile (CID 112539610) is 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is CCOc1cc(C(C#N)N2CCN(C)CC2CC)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
The InChIKey is TVQLNKBUEDKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-4-14-12-19(3)8-9-20(14)15(11-18)13-6-7-16(21)17(10-13)22-5-2/h6-7,10,14-15,21H,4-5,8-9,12H2,1-3H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile?
2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile has a molecular weight of 303.41 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-2-(2-ethyl-4-methylpiperazin-1-yl)acetonitrile is sourced from PubChem (CID 112539610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).