2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile

C29H35N3O5 — CID 77269420

IUPAC2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
SMILESCCOc1ccc(CCCC(C(=O)N2CCN(c3ccccc3C#N)CC2)C2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C29H35N3O5/c1-4-35-23-14-12-21(13-15-23)8-7-10-24(26-28(34)37-29(2,3)36-26)27(33)32-18-16-31(17-19-32)25-11-6-5-9-22(25)20-30/h5-6,9,11-15,24,26H,4,7-8,10,16-19H2,1-3H3
InChIKeySKVPOIICPMVEBV-UHFFFAOYSA-N
MW505.62 g/mol
LogP3.92
Rot. Bonds9

About 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile

2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile (PubChem CID 77269420) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
PubChem CID77269420
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile
SMILESCCOc1ccc(CCCC(C(=O)N2CCN(c3ccccc3C#N)CC2)C2OC(C)(C)OC2=O)cc1
InChIInChI=1S/C29H35N3O5/c1-4-35-23-14-12-21(13-15-23)8-7-10-24(26-28(34)37-29(2,3)36-26)27(33)32-18-16-31(17-19-32)25-11-6-5-9-22(25)20-30/h5-6,9,11-15,24,26H,4,7-8,10,16-19H2,1-3H3
InChIKeySKVPOIICPMVEBV-UHFFFAOYSA-N
XLogP3.92
TPSA92.10 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile (CID 77269420) is 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile is CCOc1ccc(CCCC(C(=O)N2CCN(c3ccccc3C#N)CC2)C2OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile?
The InChIKey is SKVPOIICPMVEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-4-35-23-14-12-21(13-15-23)8-7-10-24(26-28(34)37-29(2,3)36-26)27(33)32-18-16-31(17-19-32)25-11-6-5-9-22(25)20-30/h5-6,9,11-15,24,26H,4,7-8,10,16-19H2,1-3H3.
What are the key properties of 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile?
2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile has a molecular weight of 505.62 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-5-(4-ethoxyphenyl)pentanoyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 77269420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).