1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine

C17H26N2O3 — CID 171273628

IUPAC1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cc(OC)c(OC)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-5-6-14(19-9-7-18-8-10-19)13-11-15(20-2)17(22-4)16(12-13)21-3/h5,11-12,14,18H,1,6-10H2,2-4H3/t14-/m0/s1
InChIKeyGKOPXCJXWVBDBS-AWEZNQCLSA-N
MW306.41 g/mol
LogP2.23
Rot. Bonds7

About 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine

1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine (PubChem CID 171273628) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
PubChem CID171273628
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
SMILESC=CC[C@@H](c1cc(OC)c(OC)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H26N2O3/c1-5-6-14(19-9-7-18-8-10-19)13-11-15(20-2)17(22-4)16(12-13)21-3/h5,11-12,14,18H,1,6-10H2,2-4H3/t14-/m0/s1
InChIKeyGKOPXCJXWVBDBS-AWEZNQCLSA-N
XLogP2.23
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,6-dimethoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171286402
1-[(1R)-1-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171286281
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1R)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentyl]piperazine
CID 171310677
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
2,6-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171290259
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
1-[(1S)-1-(4-methoxynaphthalen-1-yl)but-3-enyl]piperazine
CID 171284273
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine (CID 171273628) is 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine is C=CC[C@@H](c1cc(OC)c(OC)c(OC)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine?
The InChIKey is GKOPXCJXWVBDBS-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-5-6-14(19-9-7-18-8-10-19)13-11-15(20-2)17(22-4)16(12-13)21-3/h5,11-12,14,18H,1,6-10H2,2-4H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine?
1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine has a molecular weight of 306.41 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine is sourced from PubChem (CID 171273628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).