[4-(4-cyanophenyl)piperazin-1-yl] acetate

C13H15N3O2 — CID 174978952

IUPAC[4-(4-cyanophenyl)piperazin-1-yl] acetate
SMILESCC(=O)ON1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H15N3O2/c1-11(17)18-16-8-6-15(7-9-16)13-4-2-12(10-14)3-5-13/h2-5H,6-9H2,1H3
InChIKeyIJWOBYIGMJQFAC-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.16
Rot. Bonds2

About [4-(4-cyanophenyl)piperazin-1-yl] acetate

[4-(4-cyanophenyl)piperazin-1-yl] acetate (PubChem CID 174978952) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is [4-(4-cyanophenyl)piperazin-1-yl] acetate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)piperazin-1-yl] acetate
PubChem CID174978952
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name[4-(4-cyanophenyl)piperazin-1-yl] acetate
SMILESCC(=O)ON1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C13H15N3O2/c1-11(17)18-16-8-6-15(7-9-16)13-4-2-12(10-14)3-5-13/h2-5H,6-9H2,1H3
InChIKeyIJWOBYIGMJQFAC-UHFFFAOYSA-N
XLogP1.16
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-methylpiperazin-1-yl)benzonitrile
CID 763205
methyl 2-[4-(4-cyanophenyl)piperazin-1-yl]acetate
CID 19391362
4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
methyl 4-[4-(4-cyanophenyl)piperazin-1-yl]butanoate
CID 177042407
4-(4-cyanophenyl)-N-phenylpiperazine-1-carboxamide
CID 113081072
2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(4-cyanophenyl)acetamide
CID 2082981
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108969922
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871
1-(4-cyanophenyl)-4-(methylamino)piperidine-4-carboxylic acid
CID 117011987
2-(4-cyanoanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 109010682
4-(4-cyanophenyl)-N-(4-propan-2-ylphenyl)piperazine-1-carboxamide
CID 23799232
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)piperazin-1-yl] acetate?
The IUPAC name of [4-(4-cyanophenyl)piperazin-1-yl] acetate (CID 174978952) is [4-(4-cyanophenyl)piperazin-1-yl] acetate.
What is the SMILES notation for [4-(4-cyanophenyl)piperazin-1-yl] acetate?
The canonical SMILES for [4-(4-cyanophenyl)piperazin-1-yl] acetate is CC(=O)ON1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of [4-(4-cyanophenyl)piperazin-1-yl] acetate?
The InChIKey is IJWOBYIGMJQFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-11(17)18-16-8-6-15(7-9-16)13-4-2-12(10-14)3-5-13/h2-5H,6-9H2,1H3.
What are the key properties of [4-(4-cyanophenyl)piperazin-1-yl] acetate?
[4-(4-cyanophenyl)piperazin-1-yl] acetate has a molecular weight of 245.28 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)piperazin-1-yl] acetate is sourced from PubChem (CID 174978952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).