1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine

C18H28N2O2 — CID 171283971

IUPAC1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1c(OC)cc(C)cc1OC)N1CCNCC1
InChIInChI=1S/C18H28N2O2/c1-13(2)10-15(20-8-6-19-7-9-20)18-16(21-4)11-14(3)12-17(18)22-5/h11-12,15,19H,1,6-10H2,2-5H3/t15-/m0/s1
InChIKeyXKAXUQGGFVQYPF-HNNXBMFYSA-N
MW304.43 g/mol
LogP2.92
Rot. Bonds6

About 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171283971) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171283971
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1c(OC)cc(C)cc1OC)N1CCNCC1
InChIInChI=1S/C18H28N2O2/c1-13(2)10-15(20-8-6-19-7-9-20)18-16(21-4)11-14(3)12-17(18)22-5/h11-12,15,19H,1,6-10H2,2-5H3/t15-/m0/s1
InChIKeyXKAXUQGGFVQYPF-HNNXBMFYSA-N
XLogP2.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-3-methyl-1-(2,4,6-trimethylphenyl)but-3-enyl]piperazine
CID 171290602
(3R)-3-(2,6-dimethoxy-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189343
1-[(1R)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbutyl]piperazine
CID 171296585
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171293403
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008
1-[(1R)-1-(2,6-dimethoxy-4-methylphenyl)ethyl]piperazine
CID 171296555
4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-3,5-dimethoxyphenol
CID 171183397

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine (CID 171283971) is 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1c(OC)cc(C)cc1OC)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is XKAXUQGGFVQYPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)10-15(20-8-6-19-7-9-20)18-16(21-4)11-14(3)12-17(18)22-5/h11-12,15,19H,1,6-10H2,2-5H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 304.43 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171283971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).