4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile

C23H27N3O2 — CID 9109359

IUPAC4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCC(C)c1ccc(CN2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18(2)21-7-3-20(4-8-21)16-25-11-13-26(14-12-25)23(27)17-28-22-9-5-19(15-24)6-10-22/h3-10,18H,11-14,16-17H2,1-2H3
InChIKeyLSWSDHCQPAWWRU-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.40
Rot. Bonds6

About 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile

4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile (PubChem CID 9109359) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
PubChem CID9109359
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile
SMILESCC(C)c1ccc(CN2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C23H27N3O2/c1-18(2)21-7-3-20(4-8-21)16-25-11-13-26(14-12-25)23(27)17-28-22-9-5-19(15-24)6-10-22/h3-10,18H,11-14,16-17H2,1-2H3
InChIKeyLSWSDHCQPAWWRU-UHFFFAOYSA-N
XLogP3.40
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
4-[[4-[2-(4-acetylphenoxy)acetyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31342765
4-[4-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716173
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzonitrile
CID 22263976
N-[2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-2-phenoxyacetamide
CID 27755996
1-[2-(4-propan-2-ylphenoxy)acetyl]piperidine-4-carbonitrile
CID 49063748
2-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethyl]sulfanylacetonitrile
CID 122132924
4-[[4-(3-methylbutanoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 31118938
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
4-[[4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]piperazin-1-yl]methyl]benzonitrile
CID 55338515
2-(4-ethylphenoxy)-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
CID 55573955
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone;oxalic acid
CID 2878289

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The IUPAC name of 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile (CID 9109359) is 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile is CC(C)c1ccc(CN2CCN(C(=O)COc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
The InChIKey is LSWSDHCQPAWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-18(2)21-7-3-20(4-8-21)16-25-11-13-26(14-12-25)23(27)17-28-22-9-5-19(15-24)6-10-22/h3-10,18H,11-14,16-17H2,1-2H3.
What are the key properties of 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile?
4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile has a molecular weight of 377.49 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]ethoxy]benzonitrile is sourced from PubChem (CID 9109359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).