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

C16H25Cl2N3O4 — CID 171282435

IUPAC1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/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;2*1H/t13-;;/m0../s1
InChIKeyFRWWIKZZYIBZPE-GXKRWWSZSA-N
MW394.30 g/mol
LogP2.98
Rot. Bonds7

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

1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171282435) has the molecular formula C16H25Cl2N3O4 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171282435
Molecular FormulaC16H25Cl2N3O4
Molecular Weight394.30 g/mol
Exact Mass393.12
IUPAC Name1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23N3O4.2ClH/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;2*1H/t13-;;/m0../s1
InChIKeyFRWWIKZZYIBZPE-GXKRWWSZSA-N
XLogP2.98
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 52.98
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-[(1R)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine
CID 171295054
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
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171282435) is 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1cc(OC)c(OC)cc1[N+](=O)[O-])N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is FRWWIKZZYIBZPE-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H23N3O4.2ClH/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;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 394.30 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4,5-dimethoxy-2-nitrophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).