2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

C16H23Cl2N3O — CID 171299631

IUPAC2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@@H](c1cccc(C#N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3O.2ClH/c1-2-3-7-15(19-10-8-18-9-11-19)14-6-4-5-13(12-17)16(14)20;;/h2,4-6,15,18,20H,1,3,7-11H2;2*1H/t15-;;/m0../s1
InChIKeyMQKZAGDPWVZRSN-CKUXDGONSA-N
MW344.29 g/mol
LogP3.02
Rot. Bonds5

About 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride

2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (PubChem CID 171299631) has the molecular formula C16H23Cl2N3O and a molecular weight of 344.29 g/mol. Its IUPAC name is 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
PubChem CID171299631
Molecular FormulaC16H23Cl2N3O
Molecular Weight344.29 g/mol
Exact Mass343.12
IUPAC Name2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
SMILESC=CCC[C@@H](c1cccc(C#N)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21N3O.2ClH/c1-2-3-7-15(19-10-8-18-9-11-19)14-6-4-5-13(12-17)16(14)20;;/h2,4-6,15,18,20H,1,3,7-11H2;2*1H/t15-;;/m0../s1
InChIKeyMQKZAGDPWVZRSN-CKUXDGONSA-N
XLogP3.02
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171288074
6-fluoro-2-hydroxy-3-[(1R)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171302271
4-bromo-2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298950
2-hydroxy-3-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile
CID 171302112
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
4-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile
CID 171298551
4-hydroxy-3-nitro-5-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride
CID 171299551
2-amino-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298512
2-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189089
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298112
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The IUPAC name of 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride (CID 171299631) is 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The canonical SMILES for 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is C=CCC[C@@H](c1cccc(C#N)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
The InChIKey is MQKZAGDPWVZRSN-CKUXDGONSA-N. The full InChI is InChI=1S/C16H21N3O.2ClH/c1-2-3-7-15(19-10-8-18-9-11-19)14-6-4-5-13(12-17)16(14)20;;/h2,4-6,15,18,20H,1,3,7-11H2;2*1H/t15-;;/m0../s1.
What are the key properties of 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride?
2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride has a molecular weight of 344.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(1S)-1-piperazin-1-ylpent-4-enyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 171299631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).