1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine

C16H23N3O2 — CID 171291415

IUPAC1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@H](c1ccc(C)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H23N3O2/c1-3-4-5-15(18-10-8-17-9-11-18)14-7-6-13(2)16(12-14)19(20)21/h3,6-7,12,15,17H,1,4-5,8-11H2,2H3/t15-/m1/s1
InChIKeyDBPOKBPJXDTUDP-OAHLLOKOSA-N
MW289.38 g/mol
LogP2.82
Rot. Bonds6

About 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine

1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine (PubChem CID 171291415) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
PubChem CID171291415
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@H](c1ccc(C)c([N+](=O)[O-])c1)N1CCNCC1
InChIInChI=1S/C16H23N3O2/c1-3-4-5-15(18-10-8-17-9-11-18)14-7-6-13(2)16(12-14)19(20)21/h3,6-7,12,15,17H,1,4-5,8-11H2,2H3/t15-/m1/s1
InChIKeyDBPOKBPJXDTUDP-OAHLLOKOSA-N
XLogP2.82
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-(4-methyl-3-nitrophenyl)propyl]piperazine;dihydrochloride
CID 171303761
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1R)-2,2-difluoro-1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 171278765
(1R)-1-(4-methyl-3-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171206960
(3S)-2,2-dimethyl-3-(4-methyl-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171190109
2-nitro-4-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171286533
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]-2-nitrophenol
CID 171189473
1-[(1S)-1-(4-bromophenyl)pent-4-enyl]piperazine
CID 171273720
1-[(R)-cyclopentyl-(4-methyl-3-nitrophenyl)methyl]piperazine
CID 171291399
1-[(1S)-1-(4-chloro-3-nitrophenyl)pentyl]piperazine;dihydrochloride
CID 171309176
(3S)-3-(4-methoxy-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189524

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine (CID 171291415) is 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine is C=CCC[C@H](c1ccc(C)c([N+](=O)[O-])c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine?
The InChIKey is DBPOKBPJXDTUDP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-5-15(18-10-8-17-9-11-18)14-7-6-13(2)16(12-14)19(20)21/h3,6-7,12,15,17H,1,4-5,8-11H2,2H3/t15-/m1/s1.
What are the key properties of 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine?
1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine has a molecular weight of 289.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methyl-3-nitrophenyl)pent-4-enyl]piperazine is sourced from PubChem (CID 171291415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).