1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine

C17H25BrN2O2 — CID 171275617

IUPAC1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H25BrN2O2/c1-12(2)9-14(20-7-5-19-6-8-20)13-10-15(21-3)17(18)16(11-13)22-4/h10-11,14,19H,1,5-9H2,2-4H3/t14-/m0/s1
InChIKeyZDZNAWBLGPZVNM-AWEZNQCLSA-N
MW369.30 g/mol
LogP3.38
Rot. Bonds6

About 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171275617) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171275617
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1
InChIInChI=1S/C17H25BrN2O2/c1-12(2)9-14(20-7-5-19-6-8-20)13-10-15(21-3)17(18)16(11-13)22-4/h10-11,14,19H,1,5-9H2,2-4H3/t14-/m0/s1
InChIKeyZDZNAWBLGPZVNM-AWEZNQCLSA-N
XLogP3.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171275608
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310798
1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171283971
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875
1-[(1S)-1-(3,5-dichlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171275793

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine (CID 171275617) is 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1cc(OC)c(Br)c(OC)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is ZDZNAWBLGPZVNM-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-12(2)9-14(20-7-5-19-6-8-20)13-10-15(21-3)17(18)16(11-13)22-4/h10-11,14,19H,1,5-9H2,2-4H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 369.30 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171275617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).