2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile

C21H23N3O3 — CID 96571747

IUPAC2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccccc2C#N)C(=O)CN1Cc1ccccc1OCCO
InChIInChI=1S/C21H23N3O3/c1-16-13-24(19-8-4-2-6-17(19)12-22)21(26)15-23(16)14-18-7-3-5-9-20(18)27-11-10-25/h2-9,16,25H,10-11,13-15H2,1H3/t16-/m1/s1
InChIKeyKDVZXKJGUSROEQ-MRXNPFEDSA-N
MW365.43 g/mol
LogP2.17
Rot. Bonds6

About 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile

2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile (PubChem CID 96571747) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
PubChem CID96571747
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2ccccc2C#N)C(=O)CN1Cc1ccccc1OCCO
InChIInChI=1S/C21H23N3O3/c1-16-13-24(19-8-4-2-6-17(19)12-22)21(26)15-23(16)14-18-7-3-5-9-20(18)27-11-10-25/h2-9,16,25H,10-11,13-15H2,1H3/t16-/m1/s1
InChIKeyKDVZXKJGUSROEQ-MRXNPFEDSA-N
XLogP2.17
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The IUPAC name of 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile (CID 96571747) is 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile is C[C@@H]1CN(c2ccccc2C#N)C(=O)CN1Cc1ccccc1OCCO.
What is the InChIKey of 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
The InChIKey is KDVZXKJGUSROEQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-13-24(19-8-4-2-6-17(19)12-22)21(26)15-23(16)14-18-7-3-5-9-20(18)27-11-10-25/h2-9,16,25H,10-11,13-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile?
2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-4-[[2-(2-hydroxyethoxy)phenyl]methyl]-5-methyl-2-oxopiperazin-1-yl]benzonitrile is sourced from PubChem (CID 96571747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).