1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine

C16H23N3O4 — CID 171295054

IUPAC1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C16H23N3O4/c1-4-5-13(18-8-6-17-7-9-18)12-10-15(22-2)16(23-3)11-14(12)19(20)21/h4,10-11,13,17H,1,5-9H2,2-3H3/t13-/m1/s1
InChIKeyKJSAXBIJHRBOOR-CYBMUJFWSA-N
MW321.38 g/mol
LogP2.13
Rot. Bonds7

About 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine

1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine (PubChem CID 171295054) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
PubChem CID171295054
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
SMILESC=CC[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1
InChIInChI=1S/C16H23N3O4/c1-4-5-13(18-8-6-17-7-9-18)12-10-15(22-2)16(23-3)11-14(12)19(20)21/h4,10-11,13,17H,1,5-9H2,2-3H3/t13-/m1/s1
InChIKeyKJSAXBIJHRBOOR-CYBMUJFWSA-N
XLogP2.13
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282435
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171282455
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)-4-methylpentyl]piperazine
CID 171311221
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)pentyl]piperazine
CID 171308285
1-[(1R)-1-(5-chloro-2-nitrophenyl)but-3-enyl]piperazine
CID 171291021
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
4-fluoro-2-nitro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171301767
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(S)-cyclobutyl-(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 171282438
1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171273628
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine (CID 171295054) is 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine is C=CC[C@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine?
The InChIKey is KJSAXBIJHRBOOR-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-4-5-13(18-8-6-17-7-9-18)12-10-15(22-2)16(23-3)11-14(12)19(20)21/h4,10-11,13,17H,1,5-9H2,2-3H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine?
1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine has a molecular weight of 321.38 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171295054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).