5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide

C17H22ClN3O — CID 143622513

IUPAC5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
SMILESN#CC(=O)CCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O/c18-16-6-4-15(5-7-16)14-21-11-9-20(10-12-21)8-2-1-3-17(22)13-19/h4-7H,1-3,8-12,14H2
InChIKeyCUHROATVDSLWSN-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.72
Rot. Bonds7

About 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide

5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide (PubChem CID 143622513) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide.

Molecular Properties

Compound Name5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
PubChem CID143622513
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide
SMILESN#CC(=O)CCCCN1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C17H22ClN3O/c18-16-6-4-15(5-7-16)14-21-11-9-20(10-12-21)8-2-1-3-17(22)13-19/h4-7H,1-3,8-12,14H2
InChIKeyCUHROATVDSLWSN-UHFFFAOYSA-N
XLogP2.72
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-Chlorophenyl)methyl-methylamino]butyl]piperidin-2-one
CID 134150162
1-[4-(4-Chlorobenzyl)piperazin-1-yl]-3-methylbutan-1-one
CID 742521
1-[(4-Chlorophenyl)methyl]piperidin-4-one
CID 10561067
Cambridge id 5268350
CID 2838553
N-(4-chloro-2-fluorobenzyl)-4-piperidinone
CID 59772554
Cambridge id 5426015
CID 782966
1-(1-(4-Chlorobenzyl)piperidin-4-yl)ethan-1-one
CID 63847046
4-(4-Chlorophenyl)-1-((3-oxocyclopentyl)methyl)piperidine-4-carbonitrile
CID 134820894
1-[(4-Chlorophenyl)methyl]piperidin-2-one
CID 121011188
4-(4-(Bis(4-chlorophenyl)methyl)piperazin-1-yl)-3,4-dioxobutanenitrile
CID 145865944
1-[(4-Chloro-3-fluorophenyl)methyl]piperidin-4-one
CID 107881193
1-[1-[(4-Chloro-3-fluorophenyl)methyl]piperidin-3-yl]ethanone
CID 107881195

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide?
The IUPAC name of 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide (CID 143622513) is 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide.
What is the SMILES notation for 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide?
The canonical SMILES for 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide is N#CC(=O)CCCCN1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide?
The InChIKey is CUHROATVDSLWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c18-16-6-4-15(5-7-16)14-21-11-9-20(10-12-21)8-2-1-3-17(22)13-19/h4-7H,1-3,8-12,14H2.
What are the key properties of 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide?
5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide has a molecular weight of 319.84 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]pentanoyl cyanide is sourced from PubChem (CID 143622513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).