4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile

C35H39N5O5 — CID 68667310

IUPAC4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
SMILESCCCCOc1ccccc1N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)c(Oc3cccc(OCCO)c3)c2)CC1=O
InChIInChI=1S/C35H39N5O5/c1-3-4-17-44-33-11-6-5-10-32(33)39-15-14-38(25-35(39)42)24-29-22-37-26(2)40(29)23-27-12-13-28(21-36)34(19-27)45-31-9-7-8-30(20-31)43-18-16-41/h5-13,19-20,22,41H,3-4,14-18,23-25H2,1-2H3
InChIKeyVYPCEVICPWLWBU-UHFFFAOYSA-N
MW609.73 g/mol
LogP5.30
Rot. Bonds14

About 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile

4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile (PubChem CID 68667310) has the molecular formula C35H39N5O5 and a molecular weight of 609.73 g/mol. Its IUPAC name is 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
PubChem CID68667310
Molecular FormulaC35H39N5O5
Molecular Weight609.73 g/mol
Exact Mass609.30
IUPAC Name4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile
SMILESCCCCOc1ccccc1N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)c(Oc3cccc(OCCO)c3)c2)CC1=O
InChIInChI=1S/C35H39N5O5/c1-3-4-17-44-33-11-6-5-10-32(33)39-15-14-38(25-35(39)42)24-29-22-37-26(2)40(29)23-27-12-13-28(21-36)34(19-27)45-31-9-7-8-30(20-31)43-18-16-41/h5-13,19-20,22,41H,3-4,14-18,23-25H2,1-2H3
InChIKeyVYPCEVICPWLWBU-UHFFFAOYSA-N
XLogP5.30
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.73
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The IUPAC name of 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile (CID 68667310) is 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile is CCCCOc1ccccc1N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)c(Oc3cccc(OCCO)c3)c2)CC1=O.
What is the InChIKey of 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
The InChIKey is VYPCEVICPWLWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N5O5/c1-3-4-17-44-33-11-6-5-10-32(33)39-15-14-38(25-35(39)42)24-29-22-37-26(2)40(29)23-27-12-13-28(21-36)34(19-27)45-31-9-7-8-30(20-31)43-18-16-41/h5-13,19-20,22,41H,3-4,14-18,23-25H2,1-2H3.
What are the key properties of 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile?
4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile has a molecular weight of 609.73 g/mol, XLogP of 5.30, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(2-butoxyphenyl)-3-oxopiperazin-1-yl]methyl]-2-methylimidazol-1-yl]methyl]-2-[3-(2-hydroxyethoxy)phenoxy]benzonitrile is sourced from PubChem (CID 68667310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).