4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile

C17H24N4O — CID 133287871

IUPAC4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N4O/c1-3-19(4-2)14-17(22)21-11-9-20(10-12-21)16-7-5-15(13-18)6-8-16/h5-8H,3-4,9-12,14H2,1-2H3
InChIKeyDQXWGTCVRGHLPH-UHFFFAOYSA-N
MW300.41 g/mol
LogP1.55
Rot. Bonds5

About 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile

4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile (PubChem CID 133287871) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
PubChem CID133287871
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1
InChIInChI=1S/C17H24N4O/c1-3-19(4-2)14-17(22)21-11-9-20(10-12-21)16-7-5-15(13-18)6-8-16/h5-8H,3-4,9-12,14H2,1-2H3
InChIKeyDQXWGTCVRGHLPH-UHFFFAOYSA-N
XLogP1.55
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-methoxypropanoyl)piperazin-1-yl]benzonitrile
CID 153358140
4-[4-(3,3-diphenylpropanoyl)piperazin-1-yl]benzonitrile
CID 113081045
4-[4-(2-piperidin-4-ylacetyl)piperazin-1-yl]benzonitrile
CID 167961946
4-(4-cyanophenyl)-N-[2-(dimethylamino)ethyl]piperazine-1-carboxamide
CID 14763476
N-ethyl-2-[ethyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]acetamide
CID 9433175
2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate
CID 143530105
N-(4-cyanophenyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113135063
N-ethyl-2-[ethyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 9433381
N-(4-cyanophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108949553
4-[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzonitrile
CID 55025728
4-[4-(2-cyclopentyloxyacetyl)-1,4-diazepan-1-yl]benzonitrile
CID 51087251
N-(3-cyanophenyl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113180909

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile (CID 133287871) is 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile is CCN(CC)CC(=O)N1CCN(c2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile?
The InChIKey is DQXWGTCVRGHLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O/c1-3-19(4-2)14-17(22)21-11-9-20(10-12-21)16-7-5-15(13-18)6-8-16/h5-8H,3-4,9-12,14H2,1-2H3.
What are the key properties of 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile?
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile has a molecular weight of 300.41 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133287871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).