2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile

C16H21N3 — CID 171288074

IUPAC2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C16H21N3/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17/h2,4-7,16,18H,1,3,8-12H2/t16-/m1/s1
InChIKeyOADKLLMIUVQOCF-MRXNPFEDSA-N
MW255.37 g/mol
LogP2.47
Rot. Bonds5

About 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile

2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile (PubChem CID 171288074) has the molecular formula C16H21N3 and a molecular weight of 255.37 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
PubChem CID171288074
Molecular FormulaC16H21N3
Molecular Weight255.37 g/mol
Exact Mass255.17
IUPAC Name2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
SMILESC=CCC[C@H](c1ccccc1C#N)N1CCNCC1
InChIInChI=1S/C16H21N3/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17/h2,4-7,16,18H,1,3,8-12H2/t16-/m1/s1
InChIKeyOADKLLMIUVQOCF-MRXNPFEDSA-N
XLogP2.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299631
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile
CID 171189088
2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]benzonitrile
CID 171310787
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
2-[(1S)-1-piperazin-1-ylhexyl]benzonitrile
CID 171308883
2-[(1R)-1-piperazin-1-ylpentyl]benzonitrile;dihydrochloride
CID 171307585
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzonitrile;dihydrochloride
CID 171288069
2-[(1S)-1-piperazin-1-ylprop-2-enyl]benzonitrile
CID 171275414
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612
1-[(1S)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171276987

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile (CID 171288074) is 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile is C=CCC[C@H](c1ccccc1C#N)N1CCNCC1.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
The InChIKey is OADKLLMIUVQOCF-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H21N3/c1-2-3-8-16(19-11-9-18-10-12-19)15-7-5-4-6-14(15)13-17/h2,4-7,16,18H,1,3,8-12H2/t16-/m1/s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile?
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile has a molecular weight of 255.37 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile is sourced from PubChem (CID 171288074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).